1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide

C26H30F4N4O2 — CID 169321517

About 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide

1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 169321517) has the molecular formula C26H30F4N4O2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide
• PubChem CID: 169321517
• Molecular Formula: C26H30F4N4O2
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.23
• IUPAC Name: 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1N[C@@H]1CCN(C)C[C@@H]1F)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H30F4N4O2/c1-14(16-4-3-5-17(23(16)28)24(29)30)31-25(36)18-12-34(26-9-15(10-26)11-26)22(35)8-21(18)32-20-6-7-33(2)13-19(20)27/h3-5,8,12,14-15,19-20,24,32H,6-7,9-11,13H2,1-2H3,(H,31,36)/t14-,15?,19+,20-,26?/m1/s1
• InChIKey: YSTOKVADZPWGFF-QZKCIPLDSA-N
• XLogP: 4.38
• 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	506.54
LogP ≤ 5	4.38
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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide (CID 169321517) is 1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1N[C@@H]1CCN(C)C[C@@H]1F)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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide?

The InChIKey is YSTOKVADZPWGFF-QZKCIPLDSA-N. The full InChI is InChI=1S/C26H30F4N4O2/c1-14(16-4-3-5-17(23(16)28)24(29)30)31-25(36)18-12-34(26-9-15(10-26)11-26)22(35)8-21(18)32-20-6-7-33(2)13-19(20)27/h3-5,8,12,14-15,19-20,24,32H,6-7,9-11,13H2,1-2H3,(H,31,36)/t14-,15?,19+,20-,26?/m1/s1.

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

1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 4.38, 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-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169321517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).