1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide

C26H29F5N4O2 — CID 169126687

About 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide

1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 169126687) has the molecular formula C26H29F5N4O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
• PubChem CID: 169126687
• Molecular Formula: C26H29F5N4O2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C2(C(F)F)CCC2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H29F5N4O2/c1-13(14-5-3-6-15(21(14)27)23(28)29)32-24(37)18-12-35(26(25(30)31)7-4-8-26)20(36)9-19(18)33-22-16-10-34(2)11-17(16)22/h3,5-6,9,12-13,16-17,22-23,25,33H,4,7-8,10-11H2,1-2H3,(H,32,37)/t13-,16-,17+,22?/m1/s1
• InChIKey: FMUGYASNWNIZHR-LXCYFWRNSA-N
• XLogP: 4.53
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?

The IUPAC name of 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide (CID 169126687) is 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2(C(F)F)CCC2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F.

What is the InChIKey of 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?

The InChIKey is FMUGYASNWNIZHR-LXCYFWRNSA-N. The full InChI is InChI=1S/C26H29F5N4O2/c1-13(14-5-3-6-15(21(14)27)23(28)29)32-24(37)18-12-35(26(25(30)31)7-4-8-26)20(36)9-19(18)33-22-16-10-34(2)11-17(16)22/h3,5-6,9,12-13,16-17,22-23,25,33H,4,7-8,10-11H2,1-2H3,(H,32,37)/t13-,16-,17+,22?/m1/s1.

What are the key properties of 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?

1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).