3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid

C30H36F3N7O4 — CID 155315223

About 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid

3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 155315223) has the molecular formula C30H36F3N7O4 and a molecular weight of 615.66 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 155315223
• Molecular Formula: C30H36F3N7O4
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.28
• IUPAC Name: 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
• SMILES: CCn1nccc1C(=O)NC(c1nc2c(F)c(C3CN(C(=O)O)CC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1
• InChI: InChI=1S/C30H36F3N7O4/c1-3-40-22(10-11-34-40)27(41)37-24(17-6-4-16(2)5-7-17)26-35-21-9-8-18(23(31)25(21)36-26)19-12-38(29(43)44)13-20(19)28(42)39-14-30(32,33)15-39/h8-11,16-17,19-20,24H,3-7,12-15H2,1-2H3,(H,35,36)(H,37,41)(H,43,44)
• InChIKey: FKHSOQBCXCMYIV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 136.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid (CID 155315223) is 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid is CCn1nccc1C(=O)NC(c1nc2c(F)c(C3CN(C(=O)O)CC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1.

What is the InChIKey of 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is FKHSOQBCXCMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O4/c1-3-40-22(10-11-34-40)27(41)37-24(17-6-4-16(2)5-7-17)26-35-21-9-8-18(23(31)25(21)36-26)19-12-38(29(43)44)13-20(19)28(42)39-14-30(32,33)15-39/h8-11,16-17,19-20,24H,3-7,12-15H2,1-2H3,(H,35,36)(H,37,41)(H,43,44).

What are the key properties of 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?

3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 615.66 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155315223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).