N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide

C31H31Cl3F2N6O2 — CID 67978899

About N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 67978899) has the molecular formula C31H31Cl3F2N6O2 and a molecular weight of 663.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 67978899
• Molecular Formula: C31H31Cl3F2N6O2
• Molecular Weight: 663.98 g/mol
• Exact Mass: 662.15
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(N3CC[C@@H](F)C3)cc21
• InChI: InChI=1S/C31H31Cl3F2N6O2/c1-31(2,3)29(44)37-14-16-5-7-20(32)27(26(16)34)40-30-39-23-12-19(28(43)38-18-6-8-22(36)21(33)11-18)24(13-25(23)41(30)4)42-10-9-17(35)15-42/h5-8,11-13,17H,9-10,14-15H2,1-4H3,(H,37,44)(H,38,43)(H,39,40)/t17-/m1/s1
• InChIKey: RFRLIIPOBNNSLQ-QGZVFWFLSA-N
• XLogP: 7.88
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.98
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide (CID 67978899) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(N3CC[C@@H](F)C3)cc21.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is RFRLIIPOBNNSLQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H31Cl3F2N6O2/c1-31(2,3)29(44)37-14-16-5-7-20(32)27(26(16)34)40-30-39-23-12-19(28(43)38-18-6-8-22(36)21(33)11-18)24(13-25(23)41(30)4)42-10-9-17(35)15-42/h5-8,11-13,17H,9-10,14-15H2,1-4H3,(H,37,44)(H,38,43)(H,39,40)/t17-/m1/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 663.98 g/mol, XLogP of 7.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 67978899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).