1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide

C27H31F5N4O2 — CID 169321647

About 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide

1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 169321647) has the molecular formula C27H31F5N4O2 and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide
• PubChem CID: 169321647
• Molecular Formula: C27H31F5N4O2
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C2CCC2(F)F)c(=O)cc1NC1[C@@H]2CC[C@H]1CN(C)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C27H31F5N4O2/c1-14(17-4-3-5-18(23(17)28)25(29)30)33-26(38)19-13-36(21-8-9-27(21,31)32)22(37)10-20(19)34-24-15-6-7-16(24)12-35(2)11-15/h3-5,10,13-16,21,24-25,34H,6-9,11-12H2,1-2H3,(H,33,38)/t14-,15-,16+,21?,24?/m1/s1
• InChIKey: XOWAENWDPVRYSO-SKJWIWQBSA-N
• XLogP: 5.14
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide?

The IUPAC name of 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide (CID 169321647) is 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2CCC2(F)F)c(=O)cc1NC1[C@@H]2CC[C@H]1CN(C)C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide?

The InChIKey is XOWAENWDPVRYSO-SKJWIWQBSA-N. The full InChI is InChI=1S/C27H31F5N4O2/c1-14(17-4-3-5-18(23(17)28)25(29)30)33-26(38)19-13-36(21-8-9-27(21,31)32)22(37)10-20(19)34-24-15-6-7-16(24)12-35(2)11-15/h3-5,10,13-16,21,24-25,34H,6-9,11-12H2,1-2H3,(H,33,38)/t14-,15-,16+,21?,24?/m1/s1.

What are the key properties of 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide?

1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).