1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide

C27H31F3N4O2 — CID 169126731

About 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide

1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 169126731) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide
• PubChem CID: 169126731
• Molecular Formula: C27H31F3N4O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@@H]2C[C@H]1CN(C)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C27H31F3N4O2/c1-14(18-4-3-5-19(23(18)28)25(29)30)31-26(36)20-13-34(27-8-15(9-27)10-27)22(35)7-21(20)32-24-16-6-17(24)12-33(2)11-16/h3-5,7,13-17,24-25,32H,6,8-12H2,1-2H3,(H,31,36)/t14-,15?,16-,17+,24?,27?/m1/s1
• InChIKey: AWTGLZLJAREBTA-IKKOYZBSSA-N
• XLogP: 4.29
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide?

The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide (CID 169126731) is 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@@H]2C[C@H]1CN(C)C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide?

The InChIKey is AWTGLZLJAREBTA-IKKOYZBSSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-14(18-4-3-5-19(23(18)28)25(29)30)31-26(36)20-13-34(27-8-15(9-27)10-27)22(35)7-21(20)32-24-16-6-17(24)12-33(2)11-16/h3-5,7,13-17,24-25,32H,6,8-12H2,1-2H3,(H,31,36)/t14-,15?,16-,17+,24?,27?/m1/s1.

What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide?

1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).