6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

C21H22F2N4O4 — CID 165162351

IUPAC6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-]
InChIInChI=1S/C21H22F2N4O4/c1-31-19-10-15-12(11-26(25-15)13-5-7-14(28)8-6-13)9-16(19)24-21(29)18-4-2-3-17(20(22)23)27(18)30/h2-4,9-11,13-14,20,28H,5-8H2,1H3,(H,24,29)
InChIKeyVDJNWIMRVYSYST-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.34
Rot. Bonds5

About 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162351) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162351
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-]
InChIInChI=1S/C21H22F2N4O4/c1-31-19-10-15-12(11-26(25-15)13-5-7-14(28)8-6-13)9-16(19)24-21(29)18-4-2-3-17(20(22)23)27(18)30/h2-4,9-11,13-14,20,28H,5-8H2,1H3,(H,24,29)
InChIKeyVDJNWIMRVYSYST-UHFFFAOYSA-N
XLogP3.34
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide with MolForge

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Related Compounds

6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 167618895
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 176755694
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
CID 170360278
6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 156710482
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 165162290
6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162117
6-cyclopropyl-N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 167703390
N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 165162120
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 165162266
N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
CID 165162152
2-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167156352
4-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167375489

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 165162351) is 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is COc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-].
What is the InChIKey of 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is VDJNWIMRVYSYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-31-19-10-15-12(11-26(25-15)13-5-7-14(28)8-6-13)9-16(19)24-21(29)18-4-2-3-17(20(22)23)27(18)30/h2-4,9-11,13-14,20,28H,5-8H2,1H3,(H,24,29).
What are the key properties of 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 432.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).