2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide

C25H26Cl2F3N5O2 — CID 56840615

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(F)cc21
InChIInChI=1S/C25H26Cl2F3N5O2/c1-24(2,3)22(37)31-11-12-5-6-15(26)20(19(12)27)34-23-33-17-7-14(16(28)8-18(17)35(23)4)21(36)32-13-9-25(29,30)10-13/h5-8,13H,9-11H2,1-4H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyKFASJHYSHCBLNU-UHFFFAOYSA-N
MW556.42 g/mol
LogP5.95
Rot. Bonds6

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide (PubChem CID 56840615) has the molecular formula C25H26Cl2F3N5O2 and a molecular weight of 556.42 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
PubChem CID56840615
Molecular FormulaC25H26Cl2F3N5O2
Molecular Weight556.42 g/mol
Exact Mass555.14
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(F)cc21
InChIInChI=1S/C25H26Cl2F3N5O2/c1-24(2,3)22(37)31-11-12-5-6-15(26)20(19(12)27)34-23-33-17-7-14(16(28)8-18(17)35(23)4)21(36)32-13-9-25(29,30)10-13/h5-8,13H,9-11H2,1-4H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyKFASJHYSHCBLNU-UHFFFAOYSA-N
XLogP5.95
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide (CID 56840615) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The InChIKey is KFASJHYSHCBLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N5O2/c1-24(2,3)22(37)31-11-12-5-6-15(26)20(19(12)27)34-23-33-17-7-14(16(28)8-18(17)35(23)4)21(36)32-13-9-25(29,30)10-13/h5-8,13H,9-11H2,1-4H3,(H,31,37)(H,32,36)(H,33,34).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56840615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).