1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide

C26H28F6N4O2 — CID 169321731

About 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide

1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 169321731) has the molecular formula C26H28F6N4O2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide
• PubChem CID: 169321731
• Molecular Formula: C26H28F6N4O2
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.21
• IUPAC Name: 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1N[C@H]1CN2CCC1(F)CC2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H28F6N4O2/c1-14(15-3-2-4-16(21(15)27)22(28)29)33-23(38)17-12-36(26(5-6-26)24(30)31)20(37)11-18(17)34-19-13-35-9-7-25(19,32)8-10-35/h2-4,11-12,14,19,22,24,34H,5-10,13H2,1H3,(H,33,38)/t14-,19+/m1/s1
• InChIKey: PRJJFTAQUWVPOJ-KUHUBIRLSA-N
• XLogP: 4.77
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide?

The IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide (CID 169321731) is 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1N[C@H]1CN2CCC1(F)CC2)c1cccc(C(F)F)c1F.

What is the InChIKey of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide?

The InChIKey is PRJJFTAQUWVPOJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H28F6N4O2/c1-14(15-3-2-4-16(21(15)27)22(28)29)33-23(38)17-12-36(26(5-6-26)24(30)31)20(37)11-18(17)34-19-13-35-9-7-25(19,32)8-10-35/h2-4,11-12,14,19,22,24,34H,5-10,13H2,1H3,(H,33,38)/t14-,19+/m1/s1.

What are the key properties of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide?

1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169321731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).