6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide

C21H22F2N4O4S — CID 134399545

IUPAC6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCS(=O)(=O)C3)n(C)c2cc1NC(=O)c1cccc(C(C)(F)F)n1
InChIInChI=1S/C21H22F2N4O4S/c1-21(22,23)18-6-4-5-13(24-18)20(28)26-15-9-16-14(10-17(15)31-3)25-19(27(16)2)12-7-8-32(29,30)11-12/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,28)
InChIKeyOADXAYGOAPIQIR-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.24
Rot. Bonds5

About 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide

6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide (PubChem CID 134399545) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide
PubChem CID134399545
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCS(=O)(=O)C3)n(C)c2cc1NC(=O)c1cccc(C(C)(F)F)n1
InChIInChI=1S/C21H22F2N4O4S/c1-21(22,23)18-6-4-5-13(24-18)20(28)26-15-9-16-14(10-17(15)31-3)25-19(27(16)2)12-7-8-32(29,30)11-12/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,28)
InChIKeyOADXAYGOAPIQIR-UHFFFAOYSA-N
XLogP3.24
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-fluoropropan-2-yl)-N-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide
CID 155438263
N-[2-(2-hydroxyethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 129283862
N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568000
N-[2-(4-aminocyclohexyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721665
N-[6-cyclopropyloxy-2-(4-methylcyclohexyl)indazol-5-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide
CID 155448821
(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate
CID 142313842
CID 175632841
CID 175632841
N-[5-methoxy-2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 156530561
N-(6-methoxy-2-piperidin-4-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
CID 175973046
N-[5-methoxy-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 160780388
N-[2-[4-[(dimethylamino)methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163814713
6-(2-hydroxypropan-2-yl)-N-[6-methoxy-2-(oxan-4-yl)indazol-5-yl]pyridine-2-carboxamide
CID 137377513

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide (CID 134399545) is 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide is COc1cc2nc(C3CCS(=O)(=O)C3)n(C)c2cc1NC(=O)c1cccc(C(C)(F)F)n1.
What is the InChIKey of 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide?
The InChIKey is OADXAYGOAPIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(22,23)18-6-4-5-13(24-18)20(28)26-15-9-16-14(10-17(15)31-3)25-19(27(16)2)12-7-8-32(29,30)11-12/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,28).
What are the key properties of 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide?
6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134399545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).