1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C68H71F8N13O11 — CID 160638185

IUPAC1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(N)=O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F
InChIInChI=1S/C24H20F6N6O3.C22H25FN4O4.C22H26FN3O4/c1-10-16(19(37)22(39)33-23(8-24(29,30)9-23)15-6-31-35-34-15)14-5-11(25)7-36(14)18(10)21(38)32-13-4-2-3-12(17(13)26)20(27)28;1-11-7-8-13(10-14(11)23)25-19(29)17-12(2)16(15-6-5-9-27(15)17)18(28)20(30)26-22(3,4)21(24)31;1-12-7-8-14(10-15(12)23)24-20(29)18-13(2)17(16-6-5-9-26(16)18)19(28)21(30)25-22(3,4)11-27/h2-4,6,11,20H,5,7-9H2,1H3,(H,32,38)(H,33,39)(H,31,34,35);7-8,10H,5-6,9H2,1-4H3,(H2,24,31)(H,25,29)(H,26,30);7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)/t11-;;/m1../s1
InChIKeyRIUWIIGCQGBWNI-NVJADKKVSA-N
MW1398.38 g/mol
LogP8.28
Rot. Bonds19

About 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 160638185) has the molecular formula C68H71F8N13O11 and a molecular weight of 1398.38 g/mol. Its IUPAC name is 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID160638185
Molecular FormulaC68H71F8N13O11
Molecular Weight1398.38 g/mol
Exact Mass1397.53
IUPAC Name1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(N)=O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F
InChIInChI=1S/C24H20F6N6O3.C22H25FN4O4.C22H26FN3O4/c1-10-16(19(37)22(39)33-23(8-24(29,30)9-23)15-6-31-35-34-15)14-5-11(25)7-36(14)18(10)21(38)32-13-4-2-3-12(17(13)26)20(27)28;1-11-7-8-13(10-14(11)23)25-19(29)17-12(2)16(15-6-5-9-27(15)17)18(28)20(30)26-22(3,4)21(24)31;1-12-7-8-14(10-15(12)23)24-20(29)18-13(2)17(16-6-5-9-26(16)18)19(28)21(30)25-22(3,4)11-27/h2-4,6,11,20H,5,7-9H2,1H3,(H,32,38)(H,33,39)(H,31,34,35);7-8,10H,5-6,9H2,1-4H3,(H2,24,31)(H,25,29)(H,26,30);7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)/t11-;;/m1../s1
InChIKeyRIUWIIGCQGBWNI-NVJADKKVSA-N
XLogP8.28
TPSA345.49 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001398.38
LogP ≤ 58.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 160638185) is 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(N)=O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F.
What is the InChIKey of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is RIUWIIGCQGBWNI-NVJADKKVSA-N. The full InChI is InChI=1S/C24H20F6N6O3.C22H25FN4O4.C22H26FN3O4/c1-10-16(19(37)22(39)33-23(8-24(29,30)9-23)15-6-31-35-34-15)14-5-11(25)7-36(14)18(10)21(38)32-13-4-2-3-12(17(13)26)20(27)28;1-11-7-8-13(10-14(11)23)25-19(29)17-12(2)16(15-6-5-9-27(15)17)18(28)20(30)26-22(3,4)21(24)31;1-12-7-8-14(10-15(12)23)24-20(29)18-13(2)17(16-6-5-9-26(16)18)19(28)21(30)25-22(3,4)11-27/h2-4,6,11,20H,5,7-9H2,1H3,(H,32,38)(H,33,39)(H,31,34,35);7-8,10H,5-6,9H2,1-4H3,(H2,24,31)(H,25,29)(H,26,30);7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)/t11-;;/m1../s1.
What are the key properties of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 1398.38 g/mol, XLogP of 8.28, 19 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 160638185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).