4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide

C25H27F3N4O2 — CID 170311674

About 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide

4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide (PubChem CID 170311674) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
• PubChem CID: 170311674
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
• SMILES: CC(NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC12CC(N)(C1)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C25H27F3N4O2/c1-13(15-3-2-4-16(20(15)26)21(27)28)30-22(34)17-9-32(25-6-14(7-25)8-25)19(33)5-18(17)31-24-10-23(29,11-24)12-24/h2-5,9,13-14,21,31H,6-8,10-12,29H2,1H3,(H,30,34)
• InChIKey: PQCKKIAUFFUXKP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 89.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide (CID 170311674) is 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide is CC(NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC12CC(N)(C1)C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

The InChIKey is PQCKKIAUFFUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-13(15-3-2-4-16(20(15)26)21(27)28)30-22(34)17-9-32(25-6-14(7-25)8-25)19(33)5-18(17)31-24-10-23(29,11-24)12-24/h2-5,9,13-14,21,31H,6-8,10-12,29H2,1H3,(H,30,34).

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

4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]-1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 170311674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).