6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide

C24H26BrFN4O2 — CID 58890614

IUPAC6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
SMILESC=CCCCn1cnc2c(F)c(Nc3ccc(Br)cc3C)c(C(=O)NOCC3CC3)cc21
InChIInChI=1S/C24H26BrFN4O2/c1-3-4-5-10-30-14-27-23-20(30)12-18(24(31)29-32-13-16-6-7-16)22(21(23)26)28-19-9-8-17(25)11-15(19)2/h3,8-9,11-12,14,16,28H,1,4-7,10,13H2,2H3,(H,29,31)
InChIKeyKHNUUHJZXDCSCB-UHFFFAOYSA-N
MW501.40 g/mol
LogP6.03
Rot. Bonds10

About 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide

6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide (PubChem CID 58890614) has the molecular formula C24H26BrFN4O2 and a molecular weight of 501.40 g/mol. Its IUPAC name is 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
PubChem CID58890614
Molecular FormulaC24H26BrFN4O2
Molecular Weight501.40 g/mol
Exact Mass500.12
IUPAC Name6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
SMILESC=CCCCn1cnc2c(F)c(Nc3ccc(Br)cc3C)c(C(=O)NOCC3CC3)cc21
InChIInChI=1S/C24H26BrFN4O2/c1-3-4-5-10-30-14-27-23-20(30)12-18(24(31)29-32-13-16-6-7-16)22(21(23)26)28-19-9-8-17(25)11-15(19)2/h3,8-9,11-12,14,16,28H,1,4-7,10,13H2,2H3,(H,29,31)
InChIKeyKHNUUHJZXDCSCB-UHFFFAOYSA-N
XLogP6.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
CID 130240606
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 130240953

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide (CID 58890614) is 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide is C=CCCCn1cnc2c(F)c(Nc3ccc(Br)cc3C)c(C(=O)NOCC3CC3)cc21.
What is the InChIKey of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide?
The InChIKey is KHNUUHJZXDCSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN4O2/c1-3-4-5-10-30-14-27-23-20(30)12-18(24(31)29-32-13-16-6-7-16)22(21(23)26)28-19-9-8-17(25)11-15(19)2/h3,8-9,11-12,14,16,28H,1,4-7,10,13H2,2H3,(H,29,31).
What are the key properties of 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide?
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide has a molecular weight of 501.40 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58890614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).