2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C68H54Cl2F4N12O10 — CID 170345088

About 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 170345088) has the molecular formula C68H54Cl2F4N12O10 and a molecular weight of 1346.15 g/mol. Its IUPAC name is 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170345088
• Molecular Formula: C68H54Cl2F4N12O10
• Molecular Weight: 1346.15 g/mol
• Exact Mass: 1344.34
• IUPAC Name: 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: C[C@@H](C#N)NC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1.C[C@@H](C#N)NC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1
• InChI: InChI=1S/2C34H27ClF2N6O5/c2*1-18(14-38)40-33(44)29-13-24(35)21(15-39-29)17-48-32-4-2-3-27(42-32)23-12-25(36)20(9-26(23)37)11-31-41-28-6-5-19(34(45)46)10-30(28)43(31)16-22-7-8-47-22/h2*2-6,9-10,12-13,15,18,22H,7-8,11,16-17H2,1H3,(H,40,44)(H,45,46)/t2*18-,22?/m00/s1
• InChIKey: JMFOXVLHWCBHHC-KLPJUSPHSA-N
• XLogP: 11.45
• TPSA: 304.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.15
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 170345088) is 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is C[C@@H](C#N)NC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1.C[C@@H](C#N)NC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1.

What is the InChIKey of 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is JMFOXVLHWCBHHC-KLPJUSPHSA-N. The full InChI is InChI=1S/2C34H27ClF2N6O5/c2*1-18(14-38)40-33(44)29-13-24(35)21(15-39-29)17-48-32-4-2-3-27(42-32)23-12-25(36)20(9-26(23)37)11-31-41-28-6-5-19(34(45)46)10-30(28)43(31)16-22-7-8-47-22/h2*2-6,9-10,12-13,15,18,22H,7-8,11,16-17H2,1H3,(H,40,44)(H,45,46)/t2*18-,22?/m00/s1.

What are the key properties of 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1346.15 g/mol, XLogP of 11.45, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-chloro-6-[[(1S)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170345088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).