N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C30H24Cl3F3N6O3 — CID 88573259

About N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 88573259) has the molecular formula C30H24Cl3F3N6O3 and a molecular weight of 679.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 88573259
• Molecular Formula: C30H24Cl3F3N6O3
• Molecular Weight: 679.91 g/mol
• Exact Mass: 678.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1cccc1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)c(OCC(F)F)cc3n2C)c1Cl
• InChI: InChI=1S/C30H24Cl3F3N6O3/c1-41-9-3-4-22(41)29(44)37-13-15-5-7-18(31)27(26(15)33)40-30-39-21-11-17(24(45-14-25(35)36)12-23(21)42(30)2)28(43)38-16-6-8-20(34)19(32)10-16/h3-12,25H,13-14H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)
• InChIKey: BCVHRWRQYHBLRM-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 102.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 88573259) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1cccc1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)c(OCC(F)F)cc3n2C)c1Cl.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is BCVHRWRQYHBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl3F3N6O3/c1-41-9-3-4-22(41)29(44)37-13-15-5-7-18(31)27(26(15)33)40-30-39-21-11-17(24(45-14-25(35)36)12-23(21)42(30)2)28(43)38-16-6-8-20(34)19(32)10-16/h3-12,25H,13-14H2,1-2H3,(H,37,44)(H,38,43)(H,39,40).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 679.91 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88573259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).