6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide

C22H22ClFN4O2 — CID 58890640

IUPAC6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide
SMILESC=CCn1cnc2cc(C(=O)NOCC3CC3)c(Nc3ccc(Cl)cc3C)c(F)c21
InChIInChI=1S/C22H22ClFN4O2/c1-3-8-28-12-25-18-10-16(22(29)27-30-11-14-4-5-14)20(19(24)21(18)28)26-17-7-6-15(23)9-13(17)2/h3,6-7,9-10,12,14,26H,1,4-5,8,11H2,2H3,(H,27,29)
InChIKeyHFXJPEVIDTXKFU-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.14
Rot. Bonds8

About 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide

6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide (PubChem CID 58890640) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide
PubChem CID58890640
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide
SMILESC=CCn1cnc2cc(C(=O)NOCC3CC3)c(Nc3ccc(Cl)cc3C)c(F)c21
InChIInChI=1S/C22H22ClFN4O2/c1-3-8-28-12-25-18-10-16(22(29)27-30-11-14-4-5-14)20(19(24)21(18)28)26-17-7-6-15(23)9-13(17)2/h3,6-7,9-10,12,14,26H,1,4-5,8,11H2,2H3,(H,27,29)
InChIKeyHFXJPEVIDTXKFU-UHFFFAOYSA-N
XLogP5.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
N-(cyclopropylmethoxy)-7-(2,4-dichloroanilino)-8-fluoroimidazo[1,2-a]pyridine-6-carboxamide
CID 89353136
CID 142808181
CID 142808181
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
CID 58760516
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide (CID 58890640) is 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide is C=CCn1cnc2cc(C(=O)NOCC3CC3)c(Nc3ccc(Cl)cc3C)c(F)c21.
What is the InChIKey of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide?
The InChIKey is HFXJPEVIDTXKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-3-8-28-12-25-18-10-16(22(29)27-30-11-14-4-5-14)20(19(24)21(18)28)26-17-7-6-15(23)9-13(17)2/h3,6-7,9-10,12,14,26H,1,4-5,8,11H2,2H3,(H,27,29).
What are the key properties of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide?
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 5.14, 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)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58890640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).