3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide

C147H143F20N29O21 — CID 158321130

IUPAC3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
SMILESCCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(C)F)c3F)c3n2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2C[C@@H]2C[C@H]32)CC(F)(F)C1.Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CO)CC(F)(F)C3)n3c2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@@H]2C[C@@H]23)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2[C@H]2C[C@H]2C3)cc1F
InChIInChI=1S/C25H26F4N4O4.2C25H23F3N6O3.C25H25F3N4O4.C24H22F4N6O3.C23H24F3N3O4/c1-4-16(34)24(10-25(28,29)11-24)32-23(37)21(35)20-12(2)17(15-6-5-9-33(15)20)22(36)31-14-7-8-30-19(13(3)26)18(14)27;1-11-3-4-14(6-16(11)26)30-22(36)18-12(2)19(34-8-13-5-15(13)20(18)34)21(35)23(37)31-24(9-25(27,28)10-24)17-7-29-33-32-17;1-11-3-4-14(7-15(11)26)30-22(36)19-12(2)20(34-16-5-13(16)6-17(19)34)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18;1-11-4-5-14(7-16(11)26)30-21(34)17-12(2)18(32-8-13-6-15(13)19(17)32)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-11-14(25)6-13(7-15(11)26)30-21(36)18-12(2)19(34-5-3-4-16(18)34)20(35)22(37)31-23(9-24(27,28)10-23)17-8-29-33-32-17;1-12-5-6-14(8-15(12)24)27-20(32)17-13(2)18(29-7-3-4-16(17)29)19(31)21(33)28-22(11-30)9-23(25,26)10-22/h7-8,13H,4-6,9-11H2,1-3H3,(H,32,37)(H,30,31,36);3-4,6-7,13,15H,5,8-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);4-5,7,13,15H,6,8-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);6-8H,3-5,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);5-6,8,30H,3-4,7,9-11H2,1-2H3,(H,27,32)(H,28,33)/t;13-,15-;13-,16-;13-,15-;;/m.000../s1
InChIKeyGOWCFLGUNYAZPW-VXQUYYTBSA-N
MW3031.90 g/mol
LogP19.77
Rot. Bonds38

About 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide

3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide (PubChem CID 158321130) has the molecular formula C147H143F20N29O21 and a molecular weight of 3031.90 g/mol. Its IUPAC name is 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide.

Molecular Properties

Compound Name3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
PubChem CID158321130
Molecular FormulaC147H143F20N29O21
Molecular Weight3031.90 g/mol
Exact Mass3030.07
IUPAC Name3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
SMILESCCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(C)F)c3F)c3n2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2C[C@@H]2C[C@H]32)CC(F)(F)C1.Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CO)CC(F)(F)C3)n3c2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@@H]2C[C@@H]23)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2[C@H]2C[C@H]2C3)cc1F
InChIInChI=1S/C25H26F4N4O4.2C25H23F3N6O3.C25H25F3N4O4.C24H22F4N6O3.C23H24F3N3O4/c1-4-16(34)24(10-25(28,29)11-24)32-23(37)21(35)20-12(2)17(15-6-5-9-33(15)20)22(36)31-14-7-8-30-19(13(3)26)18(14)27;1-11-3-4-14(6-16(11)26)30-22(36)18-12(2)19(34-8-13-5-15(13)20(18)34)21(35)23(37)31-24(9-25(27,28)10-24)17-7-29-33-32-17;1-11-3-4-14(7-15(11)26)30-22(36)19-12(2)20(34-16-5-13(16)6-17(19)34)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18;1-11-4-5-14(7-16(11)26)30-21(34)17-12(2)18(32-8-13-6-15(13)19(17)32)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-11-14(25)6-13(7-15(11)26)30-21(36)18-12(2)19(34-5-3-4-16(18)34)20(35)22(37)31-23(9-24(27,28)10-23)17-8-29-33-32-17;1-12-5-6-14(8-15(12)24)27-20(32)17-13(2)18(29-7-3-4-16(17)29)19(31)21(33)28-22(11-30)9-23(25,26)10-22/h7-8,13H,4-6,9-11H2,1-3H3,(H,32,37)(H,30,31,36);3-4,6-7,13,15H,5,8-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);4-5,7,13,15H,6,8-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);6-8H,3-5,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);5-6,8,30H,3-4,7,9-11H2,1-2H3,(H,27,32)(H,28,33)/t;13-,15-;13-,16-;13-,15-;;/m.000../s1
InChIKeyGOWCFLGUNYAZPW-VXQUYYTBSA-N
XLogP19.77
TPSA685.20 Ų
H-Bond Donors17
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003031.90
LogP ≤ 519.77
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
The IUPAC name of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide (CID 158321130) is 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide.
What is the SMILES notation for 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
The canonical SMILES for 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide is CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(C)F)c3F)c3n2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2C[C@@H]2C[C@H]32)CC(F)(F)C1.Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CO)CC(F)(F)C3)n3c2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@@H]2C[C@@H]23)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2[C@H]2C[C@H]2C3)cc1F.
What is the InChIKey of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
The InChIKey is GOWCFLGUNYAZPW-VXQUYYTBSA-N. The full InChI is InChI=1S/C25H26F4N4O4.2C25H23F3N6O3.C25H25F3N4O4.C24H22F4N6O3.C23H24F3N3O4/c1-4-16(34)24(10-25(28,29)11-24)32-23(37)21(35)20-12(2)17(15-6-5-9-33(15)20)22(36)31-14-7-8-30-19(13(3)26)18(14)27;1-11-3-4-14(6-16(11)26)30-22(36)18-12(2)19(34-8-13-5-15(13)20(18)34)21(35)23(37)31-24(9-25(27,28)10-24)17-7-29-33-32-17;1-11-3-4-14(7-15(11)26)30-22(36)19-12(2)20(34-16-5-13(16)6-17(19)34)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18;1-11-4-5-14(7-16(11)26)30-21(34)17-12(2)18(32-8-13-6-15(13)19(17)32)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-11-14(25)6-13(7-15(11)26)30-21(36)18-12(2)19(34-5-3-4-16(18)34)20(35)22(37)31-23(9-24(27,28)10-23)17-8-29-33-32-17;1-12-5-6-14(8-15(12)24)27-20(32)17-13(2)18(29-7-3-4-16(17)29)19(31)21(33)28-22(11-30)9-23(25,26)10-22/h7-8,13H,4-6,9-11H2,1-3H3,(H,32,37)(H,30,31,36);3-4,6-7,13,15H,5,8-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);4-5,7,13,15H,6,8-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);6-8H,3-5,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);5-6,8,30H,3-4,7,9-11H2,1-2H3,(H,27,32)(H,28,33)/t;13-,15-;13-,16-;13-,15-;;/m.000../s1.
What are the key properties of 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide?
3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide has a molecular weight of 3031.90 g/mol, XLogP of 19.77, 38 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;(2S,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-9-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide is sourced from PubChem (CID 158321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).