(1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C26H27F3N4O4 — CID 170311725

About (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 170311725) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 170311725
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
• SMILES: C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H27F3N4O4/c1-12(14-3-2-4-15(21(14)27)23(28)29)30-24(35)18-11-33(26-6-13(7-26)8-26)20(34)5-19(18)31-22-16-9-32(25(36)37)10-17(16)22/h2-5,11-13,16-17,22-23,31H,6-10H2,1H3,(H,30,35)(H,36,37)/t12-,13?,16-,17+,22?,26?/m1/s1
• InChIKey: WVCRIJUJCXPNQB-HPFXJLGCSA-N
• XLogP: 3.95
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 170311725) is (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

What is the SMILES notation for (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The canonical SMILES for (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1cccc(C(F)F)c1F.

What is the InChIKey of (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The InChIKey is WVCRIJUJCXPNQB-HPFXJLGCSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-12(14-3-2-4-15(21(14)27)23(28)29)30-24(35)18-11-33(26-6-13(7-26)8-26)20(34)5-19(18)31-22-16-9-32(25(36)37)10-17(16)22/h2-5,11-13,16-17,22-23,31H,6-10H2,1H3,(H,30,35)(H,36,37)/t12-,13?,16-,17+,22?,26?/m1/s1.

What are the key properties of (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

(1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 516.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 170311725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).