6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C28H35BrFN5O2 — CID 130240953

IUPAC6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)N(C)OCC2CC2)cc2c(ncn2CCCN2CCCCC2)c1F
InChIInChI=1S/C28H35BrFN5O2/c1-19-15-21(29)9-10-23(19)32-26-22(28(36)33(2)37-17-20-7-8-20)16-24-27(25(26)30)31-18-35(24)14-6-13-34-11-4-3-5-12-34/h9-10,15-16,18,20,32H,3-8,11-14,17H2,1-2H3
InChIKeyXQYZWZGDXLWZMZ-UHFFFAOYSA-N
MW572.52 g/mol
LogP6.28
Rot. Bonds10

About 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 130240953) has the molecular formula C28H35BrFN5O2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID130240953
Molecular FormulaC28H35BrFN5O2
Molecular Weight572.52 g/mol
Exact Mass571.20
IUPAC Name6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)N(C)OCC2CC2)cc2c(ncn2CCCN2CCCCC2)c1F
InChIInChI=1S/C28H35BrFN5O2/c1-19-15-21(29)9-10-23(19)32-26-22(28(36)33(2)37-17-20-7-8-20)16-24-27(25(26)30)31-18-35(24)14-6-13-34-11-4-3-5-12-34/h9-10,15-16,18,20,32H,3-8,11-14,17H2,1-2H3
InChIKeyXQYZWZGDXLWZMZ-UHFFFAOYSA-N
XLogP6.28
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324272
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 130240962
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
CID 129042125
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate
CID 66886097
6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
CID 142808179
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 130240953) is 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is Cc1cc(Br)ccc1Nc1c(C(=O)N(C)OCC2CC2)cc2c(ncn2CCCN2CCCCC2)c1F.
What is the InChIKey of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is XQYZWZGDXLWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrFN5O2/c1-19-15-21(29)9-10-23(19)32-26-22(28(36)33(2)37-17-20-7-8-20)16-24-27(25(26)30)31-18-35(24)14-6-13-34-11-4-3-5-12-34/h9-10,15-16,18,20,32H,3-8,11-14,17H2,1-2H3.
What are the key properties of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 572.52 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130240953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).