N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide

C36H37F3N6O2 — CID 150283388

IUPACN-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(c4ccccc4)c4ccc(-c5cnc(C(F)(F)F)nc5)cc4)CC3)cc2c1C
InChIInChI=1S/C36H37F3N6O2/c1-24-30(34(46)40-16-19-47-2)12-13-32-31(24)23-45(43-32)22-25-14-17-44(18-15-25)33(27-6-4-3-5-7-27)28-10-8-26(9-11-28)29-20-41-35(42-21-29)36(37,38)39/h3-13,20-21,23,25,33H,14-19,22H2,1-2H3,(H,40,46)
InChIKeyGGBHDIFZBOHDOA-UHFFFAOYSA-N
MW642.73 g/mol
LogP6.70
Rot. Bonds10

About N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide

N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide (PubChem CID 150283388) has the molecular formula C36H37F3N6O2 and a molecular weight of 642.73 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide
PubChem CID150283388
Molecular FormulaC36H37F3N6O2
Molecular Weight642.73 g/mol
Exact Mass642.29
IUPAC NameN-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(c4ccccc4)c4ccc(-c5cnc(C(F)(F)F)nc5)cc4)CC3)cc2c1C
InChIInChI=1S/C36H37F3N6O2/c1-24-30(34(46)40-16-19-47-2)12-13-32-31(24)23-45(43-32)22-25-14-17-44(18-15-25)33(27-6-4-3-5-7-27)28-10-8-26(9-11-28)29-20-41-35(42-21-29)36(37,38)39/h3-13,20-21,23,25,33H,14-19,22H2,1-2H3,(H,40,46)
InChIKeyGGBHDIFZBOHDOA-UHFFFAOYSA-N
XLogP6.70
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide (CID 150283388) is N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(c4ccccc4)c4ccc(-c5cnc(C(F)(F)F)nc5)cc4)CC3)cc2c1C.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The InChIKey is GGBHDIFZBOHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O2/c1-24-30(34(46)40-16-19-47-2)12-13-32-31(24)23-45(43-32)22-25-14-17-44(18-15-25)33(27-6-4-3-5-7-27)28-10-8-26(9-11-28)29-20-41-35(42-21-29)36(37,38)39/h3-13,20-21,23,25,33H,14-19,22H2,1-2H3,(H,40,46).
What are the key properties of N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide has a molecular weight of 642.73 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-2-[[1-[phenyl-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]indazole-5-carboxamide is sourced from PubChem (CID 150283388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).