6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide

C23H27ClFN5O — CID 130240962

IUPAC6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
SMILESCc1cc(Cl)ccc1Nc1c(C(N)=O)cc2c(ncn2CCCCN2CCCC2)c1F
InChIInChI=1S/C23H27ClFN5O/c1-15-12-16(24)6-7-18(15)28-21-17(23(26)31)13-19-22(20(21)25)27-14-30(19)11-5-4-10-29-8-2-3-9-29/h6-7,12-14,28H,2-5,8-11H2,1H3,(H2,26,31)
InChIKeyMLFSQUSECFQHLF-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.86
Rot. Bonds8

About 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide

6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide (PubChem CID 130240962) has the molecular formula C23H27ClFN5O and a molecular weight of 443.95 g/mol. Its IUPAC name is 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
PubChem CID130240962
Molecular FormulaC23H27ClFN5O
Molecular Weight443.95 g/mol
Exact Mass443.19
IUPAC Name6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
SMILESCc1cc(Cl)ccc1Nc1c(C(N)=O)cc2c(ncn2CCCCN2CCCC2)c1F
InChIInChI=1S/C23H27ClFN5O/c1-15-12-16(24)6-7-18(15)28-21-17(23(26)31)13-19-22(20(21)25)27-14-30(19)11-5-4-10-29-8-2-3-9-29/h6-7,12-14,28H,2-5,8-11H2,1H3,(H2,26,31)
InChIKeyMLFSQUSECFQHLF-UHFFFAOYSA-N
XLogP4.86
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
CID 130240606
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 130240953
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
CID 142808179
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde
CID 130241061
methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
CID 129042125
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
CID 130253063
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324203

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide (CID 130240962) is 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide is Cc1cc(Cl)ccc1Nc1c(C(N)=O)cc2c(ncn2CCCCN2CCCC2)c1F.
What is the InChIKey of 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide?
The InChIKey is MLFSQUSECFQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O/c1-15-12-16(24)6-7-18(15)28-21-17(23(26)31)13-19-22(20(21)25)27-14-30(19)11-5-4-10-29-8-2-3-9-29/h6-7,12-14,28H,2-5,8-11H2,1H3,(H2,26,31).
What are the key properties of 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide?
6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide has a molecular weight of 443.95 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130240962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).