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

C30H26ClF2N5O4 — CID 175910618

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

2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175910618) has the molecular formula C30H26ClF2N5O4 and a molecular weight of 594.02 g/mol. Its IUPAC name is 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175910618
• Molecular Formula: C30H26ClF2N5O4
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2nc3c(cc2Cl)CCN(Cc2nc4ccc(C(=O)O)c(F)c4n2C[C@@H]2CCCO2)C3)c(F)c1
• InChI: InChI=1S/C30H26ClF2N5O4/c31-22-11-18-7-8-37(14-25(18)36-29(22)42-16-19-4-3-17(12-34)10-23(19)32)15-26-35-24-6-5-21(30(39)40)27(33)28(24)38(26)13-20-2-1-9-41-20/h3-6,10-11,20H,1-2,7-9,13-16H2,(H,39,40)/t20-/m0/s1
• InChIKey: WXTAFLIZSALJLE-FQEVSTJZSA-N
• XLogP: 5.25
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175910618) is 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc3c(cc2Cl)CCN(Cc2nc4ccc(C(=O)O)c(F)c4n2C[C@@H]2CCCO2)C3)c(F)c1.

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

The InChIKey is WXTAFLIZSALJLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26ClF2N5O4/c31-22-11-18-7-8-37(14-25(18)36-29(22)42-16-19-4-3-17(12-34)10-23(19)32)15-26-35-24-6-5-21(30(39)40)27(33)28(24)38(26)13-20-2-1-9-41-20/h3-6,10-11,20H,1-2,7-9,13-16H2,(H,39,40)/t20-/m0/s1.

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

2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 594.02 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-2-[(4-cyano-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175910618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).