6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide

C70H79F4N15O9 — CID 167692960

IUPAC6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1[O-].CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(C)(F)F)[n+]1[O-].CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-]
InChIInChI=1S/C25H27N5O3.C23H27F2N5O3.C22H25F2N5O3/c1-28(2)24-14-20-17(15-29(27-20)18-8-10-19(31)11-9-18)13-21(24)26-25(32)23-12-7-16-5-3-4-6-22(16)30(23)33;1-23(24,25)21-6-4-5-19(30(21)33)22(32)26-18-11-14-13-29(15-7-9-16(31)10-8-15)27-17(14)12-20(18)28(2)3;1-27(2)20-11-16-13(12-28(26-16)14-6-8-15(30)9-7-14)10-17(20)25-22(31)19-5-3-4-18(21(23)24)29(19)32/h3-7,12-15,18-19,31H,8-11H2,1-2H3,(H,26,32);4-6,11-13,15-16,31H,7-10H2,1-3H3,(H,26,32);3-5,10-12,14-15,21,30H,6-9H2,1-2H3,(H,25,31)
InChIKeyXFMQUPASKKCYIR-UHFFFAOYSA-N
MW1350.49 g/mol
LogP10.59
Rot. Bonds14

About 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide

6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide (PubChem CID 167692960) has the molecular formula C70H79F4N15O9 and a molecular weight of 1350.49 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
PubChem CID167692960
Molecular FormulaC70H79F4N15O9
Molecular Weight1350.49 g/mol
Exact Mass1349.61
IUPAC Name6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1[O-].CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(C)(F)F)[n+]1[O-].CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-]
InChIInChI=1S/C25H27N5O3.C23H27F2N5O3.C22H25F2N5O3/c1-28(2)24-14-20-17(15-29(27-20)18-8-10-19(31)11-9-18)13-21(24)26-25(32)23-12-7-16-5-3-4-6-22(16)30(23)33;1-23(24,25)21-6-4-5-19(30(21)33)22(32)26-18-11-14-13-29(15-7-9-16(31)10-8-15)27-17(14)12-20(18)28(2)3;1-27(2)20-11-16-13(12-28(26-16)14-6-8-15(30)9-7-14)10-17(20)25-22(31)19-5-3-4-18(21(23)24)29(19)32/h3-7,12-15,18-19,31H,8-11H2,1-2H3,(H,26,32);4-6,11-13,15-16,31H,7-10H2,1-3H3,(H,26,32);3-5,10-12,14-15,21,30H,6-9H2,1-2H3,(H,25,31)
InChIKeyXFMQUPASKKCYIR-UHFFFAOYSA-N
XLogP10.59
TPSA291.99 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001350.49
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide (CID 167692960) is 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide is CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1[O-].CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(C)(F)F)[n+]1[O-].CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)F)[n+]1[O-].
What is the InChIKey of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
The InChIKey is XFMQUPASKKCYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C23H27F2N5O3.C22H25F2N5O3/c1-28(2)24-14-20-17(15-29(27-20)18-8-10-19(31)11-9-18)13-21(24)26-25(32)23-12-7-16-5-3-4-6-22(16)30(23)33;1-23(24,25)21-6-4-5-19(30(21)33)22(32)26-18-11-14-13-29(15-7-9-16(31)10-8-15)27-17(14)12-20(18)28(2)3;1-27(2)20-11-16-13(12-28(26-16)14-6-8-15(30)9-7-14)10-17(20)25-22(31)19-5-3-4-18(21(23)24)29(19)32/h3-7,12-15,18-19,31H,8-11H2,1-2H3,(H,26,32);4-6,11-13,15-16,31H,7-10H2,1-3H3,(H,26,32);3-5,10-12,14-15,21,30H,6-9H2,1-2H3,(H,25,31).
What are the key properties of 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide has a molecular weight of 1350.49 g/mol, XLogP of 10.59, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-(difluoromethyl)-N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide is sourced from PubChem (CID 167692960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).