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

C32H32FN7O3 — CID 162737502

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

2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737502) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737502
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(N2CCc3ccc(N4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)nc3C2)c(F)c1
• InChI: InChI=1S/C32H32FN7O3/c33-25-15-21(17-34)1-5-28(25)39-9-7-22-3-6-30(36-27(22)19-39)38-12-10-37(11-13-38)20-31-35-26-4-2-23(32(41)42)16-29(26)40(31)18-24-8-14-43-24/h1-6,15-16,24H,7-14,18-20H2,(H,41,42)/t24-/m0/s1
• InChIKey: FDPSCIXQIHULIG-DEOSSOPVSA-N
• XLogP: 3.81
• TPSA: 110.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737502) is 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(N2CCc3ccc(N4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)nc3C2)c(F)c1.

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

The InChIKey is FDPSCIXQIHULIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H32FN7O3/c33-25-15-21(17-34)1-5-28(25)39-9-7-22-3-6-30(36-27(22)19-39)38-12-10-37(11-13-38)20-31-35-26-4-2-23(32(41)42)16-29(26)40(31)18-24-8-14-43-24/h1-6,15-16,24H,7-14,18-20H2,(H,41,42)/t24-/m0/s1.

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

2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).