6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

C23H27F2N5O3 — CID 165162154

IUPAC6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-]
InChIInChI=1S/C23H27F2N5O3/c1-23(32)9-7-15(8-10-23)29-13-14-11-17(20(28(2)3)12-16(14)27-29)26-22(31)19-6-4-5-18(21(24)25)30(19)33/h4-6,11-13,15,21,32H,7-10H2,1-3H3,(H,26,31)
InChIKeyGSLCYVVQVFASCE-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.79
Rot. Bonds5

About 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162154) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162154
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-]
InChIInChI=1S/C23H27F2N5O3/c1-23(32)9-7-15(8-10-23)29-13-14-11-17(20(28(2)3)12-16(14)27-29)26-22(31)19-6-4-5-18(21(24)25)30(19)33/h4-6,11-13,15,21,32H,7-10H2,1-3H3,(H,26,31)
InChIKeyGSLCYVVQVFASCE-UHFFFAOYSA-N
XLogP3.79
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 165162154) is 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is CN(C)c1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-].
What is the InChIKey of 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is GSLCYVVQVFASCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-23(32)9-7-15(8-10-23)29-13-14-11-17(20(28(2)3)12-16(14)27-29)26-22(31)19-6-4-5-18(21(24)25)30(19)33/h4-6,11-13,15,21,32H,7-10H2,1-3H3,(H,26,31).
What are the key properties of 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).