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

C25H28F2N4O4 — CID 165162290

IUPACN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)(C4CC4)CC3)cc2cc1NC(=O)c1cccc(C(C)(F)F)[n+]1[O-]
InChIInChI=1S/C25H28F2N4O4/c1-24(26,27)22-5-3-4-20(31(22)34)23(32)28-19-12-15-14-30(29-18(15)13-21(19)35-2)17-8-10-25(33,11-9-17)16-6-7-16/h3-5,12-14,16-17,33H,6-11H2,1-2H3,(H,28,32)
InChIKeyQQMLNSPQUXOAGN-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.30
Rot. Bonds6

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

N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162290) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162290
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC NameN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)(C4CC4)CC3)cc2cc1NC(=O)c1cccc(C(C)(F)F)[n+]1[O-]
InChIInChI=1S/C25H28F2N4O4/c1-24(26,27)22-5-3-4-20(31(22)34)23(32)28-19-12-15-14-30(29-18(15)13-21(19)35-2)17-8-10-25(33,11-9-17)16-6-7-16/h3-5,12-14,16-17,33H,6-11H2,1-2H3,(H,28,32)
InChIKeyQQMLNSPQUXOAGN-UHFFFAOYSA-N
XLogP4.30
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.30
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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Related Compounds

6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 156710482
6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162117
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 176755694
6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162351
6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 167618895
6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162134
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 176755708
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170356716
N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 165162227
N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 165162120
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
CID 170360278
N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 165162283

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide (CID 165162290) is N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide is COc1cc2nn(C3CCC(O)(C4CC4)CC3)cc2cc1NC(=O)c1cccc(C(C)(F)F)[n+]1[O-].
What is the InChIKey of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is QQMLNSPQUXOAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c1-24(26,27)22-5-3-4-20(31(22)34)23(32)28-19-12-15-14-30(29-18(15)13-21(19)35-2)17-8-10-25(33,11-9-17)16-6-7-16/h3-5,12-14,16-17,33H,6-11H2,1-2H3,(H,28,32).
What are the key properties of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).