6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide

C22H21BrFN5O2 — CID 87688562

IUPAC6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCC#N)c1F
InChIInChI=1S/C22H21BrFN5O2/c1-13-9-15(23)5-6-17(13)27-20-16(22(30)28-31-11-14-3-4-14)10-18-21(19(20)24)26-12-29(18)8-2-7-25/h5-6,9-10,12,14,27H,2-4,8,11H2,1H3,(H,28,30)
InChIKeyJPDCPCPQCSBXSU-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.97
Rot. Bonds8

About 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide

6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide (PubChem CID 87688562) has the molecular formula C22H21BrFN5O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
PubChem CID87688562
Molecular FormulaC22H21BrFN5O2
Molecular Weight486.35 g/mol
Exact Mass485.09
IUPAC Name6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCC#N)c1F
InChIInChI=1S/C22H21BrFN5O2/c1-13-9-15(23)5-6-17(13)27-20-16(22(30)28-31-11-14-3-4-14)10-18-21(19(20)24)26-12-29(18)8-2-7-25/h5-6,9-10,12,14,27H,2-4,8,11H2,1H3,(H,28,30)
InChIKeyJPDCPCPQCSBXSU-UHFFFAOYSA-N
XLogP4.97
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide (CID 87688562) is 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide is Cc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCC#N)c1F.
What is the InChIKey of 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide?
The InChIKey is JPDCPCPQCSBXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN5O2/c1-13-9-15(23)5-6-17(13)27-20-16(22(30)28-31-11-14-3-4-14)10-18-21(19(20)24)26-12-29(18)8-2-7-25/h5-6,9-10,12,14,27H,2-4,8,11H2,1H3,(H,28,30).
What are the key properties of 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide?
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide has a molecular weight of 486.35 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide is sourced from PubChem (CID 87688562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).