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

C24H29F2N5O3 — CID 165162350

IUPAC6-(1,1-difluoroethyl)-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(C)(F)F)[n+]1[O-]
InChIInChI=1S/C24H29F2N5O3/c1-23(33)10-8-16(9-11-23)30-14-15-12-18(20(29(3)4)13-17(15)28-30)27-22(32)19-6-5-7-21(31(19)34)24(2,25)26/h5-7,12-14,16,33H,8-11H2,1-4H3,(H,27,32)
InChIKeyFSOSVNDPQQKPIV-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.97
Rot. Bonds5

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

6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162350) has the molecular formula C24H29F2N5O3 and a molecular weight of 473.52 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162350
Molecular FormulaC24H29F2N5O3
Molecular Weight473.52 g/mol
Exact Mass473.22
IUPAC Name6-(1,1-difluoroethyl)-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(C)(F)F)[n+]1[O-]
InChIInChI=1S/C24H29F2N5O3/c1-23(33)10-8-16(9-11-23)30-14-15-12-18(20(29(3)4)13-17(15)28-30)27-22(32)19-6-5-7-21(31(19)34)24(2,25)26/h5-7,12-14,16,33H,8-11H2,1-4H3,(H,27,32)
InChIKeyFSOSVNDPQQKPIV-UHFFFAOYSA-N
XLogP3.97
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.97
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-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 165162350) is 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-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(C)(F)F)[n+]1[O-].
What is the InChIKey of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is FSOSVNDPQQKPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O3/c1-23(33)10-8-16(9-11-23)30-14-15-12-18(20(29(3)4)13-17(15)28-30)27-22(32)19-6-5-7-21(31(19)34)24(2,25)26/h5-7,12-14,16,33H,8-11H2,1-4H3,(H,27,32).
What are the key properties of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).