3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid

C30H25ClF4N8O4 — CID 175953125

About 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid

3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 175953125) has the molecular formula C30H25ClF4N8O4 and a molecular weight of 673.03 g/mol. Its IUPAC name is 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid
• PubChem CID: 175953125
• Molecular Formula: C30H25ClF4N8O4
• Molecular Weight: 673.03 g/mol
• Exact Mass: 672.16
• IUPAC Name: 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid
• SMILES: O=C(O)c1nc(-c2cc3nc(CN4CCc5cc(C(F)(F)F)c(OCc6ccc(Cl)cc6F)nc5C4)n(C[C@@H]4CCO4)c3cn2)n[nH]1
• InChI: InChI=1S/C30H25ClF4N8O4/c31-17-2-1-16(20(32)8-17)14-47-28-19(30(33,34)35)7-15-3-5-42(12-23(15)38-28)13-25-37-21-9-22(26-39-27(29(44)45)41-40-26)36-10-24(21)43(25)11-18-4-6-46-18/h1-2,7-10,18H,3-6,11-14H2,(H,44,45)(H,39,40,41)/t18-/m0/s1
• InChIKey: VGJUTQHBARJTBM-SFHVURJKSA-N
• XLogP: 5.05
• TPSA: 144.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.03
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid?

The IUPAC name of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid (CID 175953125) is 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid.

What is the SMILES notation for 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid?

The canonical SMILES for 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1nc(-c2cc3nc(CN4CCc5cc(C(F)(F)F)c(OCc6ccc(Cl)cc6F)nc5C4)n(C[C@@H]4CCO4)c3cn2)n[nH]1.

What is the InChIKey of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid?

The InChIKey is VGJUTQHBARJTBM-SFHVURJKSA-N. The full InChI is InChI=1S/C30H25ClF4N8O4/c31-17-2-1-16(20(32)8-17)14-47-28-19(30(33,34)35)7-15-3-5-42(12-23(15)38-28)13-25-37-21-9-22(26-39-27(29(44)45)41-40-26)36-10-24(21)43(25)11-18-4-6-46-18/h1-2,7-10,18H,3-6,11-14H2,(H,44,45)(H,39,40,41)/t18-/m0/s1.

What are the key properties of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid?

3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 673.03 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 175953125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).