2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H32ClFN4O4 — CID 175910512

About 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175910512) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175910512
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC(C)c1cc2c(nc1OCc1ccc(Cl)cc1F)CN(Cc1nc3ccc(C(=O)O)cc3n1C[C@@H]1CCO1)CC2
• InChI: InChI=1S/C31H32ClFN4O4/c1-18(2)24-11-19-7-9-36(15-27(19)35-30(24)41-17-21-3-5-22(32)13-25(21)33)16-29-34-26-6-4-20(31(38)39)12-28(26)37(29)14-23-8-10-40-23/h3-6,11-13,18,23H,7-10,14-17H2,1-2H3,(H,38,39)/t23-/m0/s1
• InChIKey: JFCPVZIGFNMDGW-QHCPKHFHSA-N
• XLogP: 5.97
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175910512) is 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)c1cc2c(nc1OCc1ccc(Cl)cc1F)CN(Cc1nc3ccc(C(=O)O)cc3n1C[C@@H]1CCO1)CC2.

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

The InChIKey is JFCPVZIGFNMDGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-18(2)24-11-19-7-9-36(15-27(19)35-30(24)41-17-21-3-5-22(32)13-25(21)33)16-29-34-26-6-4-20(31(38)39)12-28(26)37(29)14-23-8-10-40-23/h3-6,11-13,18,23H,7-10,14-17H2,1-2H3,(H,38,39)/t23-/m0/s1.

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

2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175910512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).