N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C120H120ClF8N27O17 — CID 157465009

IUPACN-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESC#Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2[C@@H]2C[C@@H]2C3)ccc1F.CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2cc(F)c(C)c(F)c2)n2c1CCC2.CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)n2c1CCC2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1F)[C@@H]1C[C@@H]1C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1F
InChIInChI=1S/C25H23F4N7O3.C25H21FN6O3.C24H23FN6O3.C23H27ClN4O4.C23H26F2N4O4/c1-10-17(21(37)23(39)33-24(8-25(28,29)9-24)16-7-31-35-34-16)15-6-12-5-14(12)36(15)20(10)22(38)32-13-3-4-30-19(11(2)26)18(13)27;1-3-13-8-15(4-5-16(13)26)28-23(34)21-12(2)20(18-10-14-9-17(14)32(18)21)22(33)24(35)29-25(6-7-25)19-11-27-31-30-19;1-11-3-4-14(9-15(11)25)27-22(33)20-12(2)19(17-8-13-7-16(13)31(17)20)21(32)23(34)28-24(5-6-24)18-10-26-30-29-18;1-12-8-9-14(11-15(12)24)26-20(30)18-13(2)17(16-7-6-10-28(16)18)19(29)21(31)27-23(3,4)22(32)25-5;1-11-14(24)9-13(10-15(11)25)27-20(31)18-12(2)17(16-7-6-8-29(16)18)19(30)21(32)28-23(3,4)22(33)26-5/h3-4,7,11-12,14H,5-6,8-9H2,1-2H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,8,11,14,17H,6-7,9-10H2,2H3,(H,28,34)(H,29,35)(H,27,30,31);3-4,9-10,13,16H,5-8H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30);8-9,11H,6-7,10H2,1-5H3,(H,25,32)(H,26,30)(H,27,31);9-10H,6-8H2,1-5H3,(H,26,33)(H,27,31)(H,28,32)/t11?,12-,14-;14-,17-;13-,16-;;/m111../s1
InChIKeyBUJFFVUIBTXTNR-KEFSEOSRSA-N
MW2399.89 g/mol
LogP13.77
Rot. Bonds31

About N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 157465009) has the molecular formula C120H120ClF8N27O17 and a molecular weight of 2399.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID157465009
Molecular FormulaC120H120ClF8N27O17
Molecular Weight2399.89 g/mol
Exact Mass2397.89
IUPAC NameN-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESC#Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2[C@@H]2C[C@@H]2C3)ccc1F.CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2cc(F)c(C)c(F)c2)n2c1CCC2.CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)n2c1CCC2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1F)[C@@H]1C[C@@H]1C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1F
InChIInChI=1S/C25H23F4N7O3.C25H21FN6O3.C24H23FN6O3.C23H27ClN4O4.C23H26F2N4O4/c1-10-17(21(37)23(39)33-24(8-25(28,29)9-24)16-7-31-35-34-16)15-6-12-5-14(12)36(15)20(10)22(38)32-13-3-4-30-19(11(2)26)18(13)27;1-3-13-8-15(4-5-16(13)26)28-23(34)21-12(2)20(18-10-14-9-17(14)32(18)21)22(33)24(35)29-25(6-7-25)19-11-27-31-30-19;1-11-3-4-14(9-15(11)25)27-22(33)20-12(2)19(17-8-13-7-16(13)31(17)20)21(32)23(34)28-24(5-6-24)18-10-26-30-29-18;1-12-8-9-14(11-15(12)24)26-20(30)18-13(2)17(16-7-6-10-28(16)18)19(29)21(31)27-23(3,4)22(32)25-5;1-11-14(24)9-13(10-15(11)25)27-20(31)18-12(2)17(16-7-6-8-29(16)18)19(30)21(32)28-23(3,4)22(33)26-5/h3-4,7,11-12,14H,5-6,8-9H2,1-2H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,8,11,14,17H,6-7,9-10H2,2H3,(H,28,34)(H,29,35)(H,27,30,31);3-4,9-10,13,16H,5-8H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30);8-9,11H,6-7,10H2,1-5H3,(H,25,32)(H,26,30)(H,27,31);9-10H,6-8H2,1-5H3,(H,26,33)(H,27,31)(H,28,32)/t11?,12-,14-;14-,17-;13-,16-;;/m111../s1
InChIKeyBUJFFVUIBTXTNR-KEFSEOSRSA-N
XLogP13.77
TPSA596.80 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms173
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002399.89
LogP ≤ 513.77
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 157465009) is N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is C#Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2[C@@H]2C[C@@H]2C3)ccc1F.CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2cc(F)c(C)c(F)c2)n2c1CCC2.CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)n2c1CCC2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1F)[C@@H]1C[C@@H]1C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1F.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is BUJFFVUIBTXTNR-KEFSEOSRSA-N. The full InChI is InChI=1S/C25H23F4N7O3.C25H21FN6O3.C24H23FN6O3.C23H27ClN4O4.C23H26F2N4O4/c1-10-17(21(37)23(39)33-24(8-25(28,29)9-24)16-7-31-35-34-16)15-6-12-5-14(12)36(15)20(10)22(38)32-13-3-4-30-19(11(2)26)18(13)27;1-3-13-8-15(4-5-16(13)26)28-23(34)21-12(2)20(18-10-14-9-17(14)32(18)21)22(33)24(35)29-25(6-7-25)19-11-27-31-30-19;1-11-3-4-14(9-15(11)25)27-22(33)20-12(2)19(17-8-13-7-16(13)31(17)20)21(32)23(34)28-24(5-6-24)18-10-26-30-29-18;1-12-8-9-14(11-15(12)24)26-20(30)18-13(2)17(16-7-6-10-28(16)18)19(29)21(31)27-23(3,4)22(32)25-5;1-11-14(24)9-13(10-15(11)25)27-20(31)18-12(2)17(16-7-6-8-29(16)18)19(30)21(32)28-23(3,4)22(33)26-5/h3-4,7,11-12,14H,5-6,8-9H2,1-2H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,8,11,14,17H,6-7,9-10H2,2H3,(H,28,34)(H,29,35)(H,27,30,31);3-4,9-10,13,16H,5-8H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30);8-9,11H,6-7,10H2,1-5H3,(H,25,32)(H,26,30)(H,27,31);9-10H,6-8H2,1-5H3,(H,26,33)(H,27,31)(H,28,32)/t11?,12-,14-;14-,17-;13-,16-;;/m111../s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 2399.89 g/mol, XLogP of 13.77, 31 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-ethynyl-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-fluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 157465009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).