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

C36H47F3N6O4 — CID 169081952

IUPACtert-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
SMILESCOc1cc2nn(C3CCC4(CC3)CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC4)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C36H47F3N6O4/c1-34(2,3)49-33(47)44-16-10-24(11-17-44)22-43-18-14-35(15-19-43)12-8-26(9-13-35)45-23-25-20-29(30(48-4)21-28(25)42-45)41-32(46)27-6-5-7-31(40-27)36(37,38)39/h5-7,20-21,23-24,26H,8-19,22H2,1-4H3,(H,41,46)
InChIKeyIGEKJUYSXHMDBQ-UHFFFAOYSA-N
MW684.80 g/mol
LogP7.56
Rot. Bonds6

About 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

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 (PubChem CID 169081952) has the molecular formula C36H47F3N6O4 and a molecular weight of 684.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169081952
Molecular FormulaC36H47F3N6O4
Molecular Weight684.80 g/mol
Exact Mass684.36
IUPAC Nametert-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
SMILESCOc1cc2nn(C3CCC4(CC3)CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC4)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C36H47F3N6O4/c1-34(2,3)49-33(47)44-16-10-24(11-17-44)22-43-18-14-35(15-19-43)12-8-26(9-13-35)45-23-25-20-29(30(48-4)21-28(25)42-45)41-32(46)27-6-5-7-31(40-27)36(37,38)39/h5-7,20-21,23-24,26H,8-19,22H2,1-4H3,(H,41,46)
InChIKeyIGEKJUYSXHMDBQ-UHFFFAOYSA-N
XLogP7.56
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 170051499
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-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 170051548
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
methyl 3-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclobutane-1-carboxylate
CID 154970408
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 176674044
N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155449135
N-[6-ethoxy-2-(4-formylcyclohexyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nn(C3CCC4(CC3)CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC4)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is IGEKJUYSXHMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N6O4/c1-34(2,3)49-33(47)44-16-10-24(11-17-44)22-43-18-14-35(15-19-43)12-8-26(9-13-35)45-23-25-20-29(30(48-4)21-28(25)42-45)41-32(46)27-6-5-7-31(40-27)36(37,38)39/h5-7,20-21,23-24,26H,8-19,22H2,1-4H3,(H,41,46).
What are the key properties of 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?
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 has a molecular weight of 684.80 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169081952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).