4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid

C25H23F3N4O3 — CID 70655223

About 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid

4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid (PubChem CID 70655223) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid
• PubChem CID: 70655223
• Molecular Formula: C25H23F3N4O3
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.17
• IUPAC Name: 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid
• SMILES: C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C1
• InChI: InChI=1S/C25H23F3N4O3/c1-12-6-13(8-15(29)7-12)16-4-5-30-11-21(16)32-24(33)20-3-2-17(26)23(31-20)22-18(27)9-14(25(34)35)10-19(22)28/h2-5,9-13,15H,6-8,29H2,1H3,(H,32,33)(H,34,35)/t12-,13+,15+/m0/s1
• InChIKey: FTKZMOLJFKGYBQ-GZBFAFLISA-N
• XLogP: 4.74
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid?

The IUPAC name of 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid (CID 70655223) is 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid.

What is the SMILES notation for 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid?

The canonical SMILES for 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid is C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C1.

What is the InChIKey of 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid?

The InChIKey is FTKZMOLJFKGYBQ-GZBFAFLISA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-12-6-13(8-15(29)7-12)16-4-5-30-11-21(16)32-24(33)20-3-2-17(26)23(31-20)22-18(27)9-14(25(34)35)10-19(22)28/h2-5,9-13,15H,6-8,29H2,1H3,(H,32,33)(H,34,35)/t12-,13+,15+/m0/s1.

What are the key properties of 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid?

4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid has a molecular weight of 484.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 70655223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).