1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C69H68ClF9N12O12 — CID 158504359

About 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 158504359) has the molecular formula C69H68ClF9N12O12 and a molecular weight of 1463.81 g/mol. Its IUPAC name is 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
• PubChem CID: 158504359
• Molecular Formula: C69H68ClF9N12O12
• Molecular Weight: 1463.81 g/mol
• Exact Mass: 1462.46
• IUPAC Name: 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1)[C@@H]1C[C@@H]1C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)CC(F)(F)C3)c3n2CCC3)cc1F
• InChI: InChI=1S/C23H23ClF2N4O4.C23H22F4N4O4.C23H23F3N4O4/c1-11-5-6-13(8-14(11)24)28-19(32)17-12(2)16(15-4-3-7-30(15)17)18(31)20(33)29-22(21(27)34)9-23(25,26)10-22;1-10-17(19(32)21(34)30-22(8-35-9-22)23(25,26)27)16-6-12-5-15(12)31(16)18(10)20(33)29-13-3-4-28-14(7-13)11(2)24;1-11-5-6-13(8-14(11)24)28-19(32)17-12(2)16(15-4-3-7-30(15)17)18(31)20(33)29-22(21(27)34)9-23(25,26)10-22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33);3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,30,34)(H,28,29,33);5-6,8H,3-4,7,9-10H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33)/t;11?,12-,15-;/m.1./s1
• InChIKey: HKHDQTLKBNQFEK-JYPGMYKISA-N
• XLogP: 8.53
• TPSA: 348.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.81
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

The IUPAC name of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 158504359) is 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

What is the SMILES notation for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

The canonical SMILES for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1)[C@@H]1C[C@@H]1C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)CC(F)(F)C3)c3n2CCC3)cc1F.

What is the InChIKey of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

The InChIKey is HKHDQTLKBNQFEK-JYPGMYKISA-N. The full InChI is InChI=1S/C23H23ClF2N4O4.C23H22F4N4O4.C23H23F3N4O4/c1-11-5-6-13(8-14(11)24)28-19(32)17-12(2)16(15-4-3-7-30(15)17)18(31)20(33)29-22(21(27)34)9-23(25,26)10-22;1-10-17(19(32)21(34)30-22(8-35-9-22)23(25,26)27)16-6-12-5-15(12)31(16)18(10)20(33)29-13-3-4-28-14(7-13)11(2)24;1-11-5-6-13(8-14(11)24)28-19(32)17-12(2)16(15-4-3-7-30(15)17)18(31)20(33)29-22(21(27)34)9-23(25,26)10-22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33);3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,30,34)(H,28,29,33);5-6,8H,3-4,7,9-10H2,1-2H3,(H2,27,34)(H,28,32)(H,29,33)/t;11?,12-,15-;/m.1./s1.

What are the key properties of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 1463.81 g/mol, XLogP of 8.53, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 158504359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).