9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid

C33H41F3N6O4 — CID 175693102

IUPAC9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc2nn(C3CCC(N(C)C4CCC5(CC4)CCN(C(=O)O)CC5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C33H41F3N6O4/c1-40(23-10-12-32(13-11-23)14-16-41(17-15-32)31(44)45)22-6-8-24(9-7-22)42-20-21-18-27(28(46-2)19-26(21)39-42)38-30(43)25-4-3-5-29(37-25)33(34,35)36/h3-5,18-20,22-24H,6-17H2,1-2H3,(H,38,43)(H,44,45)
InChIKeyPJHGSLAFUIASIU-UHFFFAOYSA-N
MW642.72 g/mol
LogP6.83
Rot. Bonds6

About 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid

9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 175693102) has the molecular formula C33H41F3N6O4 and a molecular weight of 642.72 g/mol. Its IUPAC name is 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID175693102
Molecular FormulaC33H41F3N6O4
Molecular Weight642.72 g/mol
Exact Mass642.31
IUPAC Name9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc2nn(C3CCC(N(C)C4CCC5(CC4)CCN(C(=O)O)CC5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C33H41F3N6O4/c1-40(23-10-12-32(13-11-23)14-16-41(17-15-32)31(44)45)22-6-8-24(9-7-22)42-20-21-18-27(28(46-2)19-26(21)39-42)38-30(43)25-4-3-5-29(37-25)33(34,35)36/h3-5,18-20,22-24H,6-17H2,1-2H3,(H,38,43)(H,44,45)
InChIKeyPJHGSLAFUIASIU-UHFFFAOYSA-N
XLogP6.83
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid with MolForge

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Related Compounds

N-[2-(4-aminocyclohexyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721665
N-[2-[4-[(dimethylamino)methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163814713
N-(6-methoxy-2-piperidin-4-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
CID 175973046
tert-butyl 4-[[9-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]piperidine-1-carboxylate
CID 169081952
methyl 3-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclobutane-1-carboxylate
CID 154970408
N-(2-cyclohexyl-6-ethoxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155752149
6-(2-fluoropropan-2-yl)-N-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide
CID 155438263
N-[6-ethoxy-2-(4-formylcyclohexyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437685
N-(2-cyclohexyl-6-cyclopropyloxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 155751757
1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate
CID 155438770
N-(2-cyclohexyl-6-cyclopropyloxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448588
N-[6-(2-methoxyethoxy)-2-piperidin-4-ylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163769872

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 175693102) is 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid is COc1cc2nn(C3CCC(N(C)C4CCC5(CC4)CCN(C(=O)O)CC5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is PJHGSLAFUIASIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O4/c1-40(23-10-12-32(13-11-23)14-16-41(17-15-32)31(44)45)22-6-8-24(9-7-22)42-20-21-18-27(28(46-2)19-26(21)39-42)38-30(43)25-4-3-5-29(37-25)33(34,35)36/h3-5,18-20,22-24H,6-17H2,1-2H3,(H,38,43)(H,44,45).
What are the key properties of 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 642.72 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 175693102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).