4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid

C26H22ClF3N2O4 — CID 140845323

About 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid

4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid (PubChem CID 140845323) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
• PubChem CID: 140845323
• Molecular Formula: C26H22ClF3N2O4
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.12
• IUPAC Name: 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
• SMILES: CC1CC1C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)cn1
• InChI: InChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-18(24(33)32-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-31-20)22-21(36-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,32,33)(H,34,35)/t13?,16?,18-/m0/s1
• InChIKey: KHGPSFVQVBULEE-AUCFXJAVSA-N
• XLogP: 6.61
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid (CID 140845323) is 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid is CC1CC1C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)cn1.

What is the InChIKey of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?

The InChIKey is KHGPSFVQVBULEE-AUCFXJAVSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-18(24(33)32-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-31-20)22-21(36-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,32,33)(H,34,35)/t13?,16?,18-/m0/s1.

What are the key properties of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?

4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid has a molecular weight of 518.92 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 140845323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).