1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

C42H40F6N10O5 — CID 158072334

IUPAC1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESCN(C)C(=O)Nc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1.O=C(O)c1ccn2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nnc2c1
InChIInChI=1S/C22H23F3N6O2.C20H17F3N4O3/c1-29(2)21(33)26-15-7-8-18-27-28-19(31(18)13-15)20(32)30-11-9-14(10-12-30)16-5-3-4-6-17(16)22(23,24)25;21-20(22,23)15-4-2-1-3-14(15)12-5-8-26(9-6-12)18(28)17-25-24-16-11-13(19(29)30)7-10-27(16)17/h3-8,13-14H,9-12H2,1-2H3,(H,26,33);1-4,7,10-12H,5-6,8-9H2,(H,29,30)
InChIKeyFLYWSVBBCUJCHF-UHFFFAOYSA-N
MW878.84 g/mol
LogP7.33
Rot. Bonds6

About 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 158072334) has the molecular formula C42H40F6N10O5 and a molecular weight of 878.84 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
PubChem CID158072334
Molecular FormulaC42H40F6N10O5
Molecular Weight878.84 g/mol
Exact Mass878.31
IUPAC Name1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESCN(C)C(=O)Nc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1.O=C(O)c1ccn2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nnc2c1
InChIInChI=1S/C22H23F3N6O2.C20H17F3N4O3/c1-29(2)21(33)26-15-7-8-18-27-28-19(31(18)13-15)20(32)30-11-9-14(10-12-30)16-5-3-4-6-17(16)22(23,24)25;21-20(22,23)15-4-2-1-3-14(15)12-5-8-26(9-6-12)18(28)17-25-24-16-11-13(19(29)30)7-10-27(16)17/h3-8,13-14H,9-12H2,1-2H3,(H,26,33);1-4,7,10-12H,5-6,8-9H2,(H,29,30)
InChIKeyFLYWSVBBCUJCHF-UHFFFAOYSA-N
XLogP7.33
TPSA170.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.84
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid with MolForge

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Related Compounds

2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71559322
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118547779
2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]pyridin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 126708742
3-[4-[2-(Trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 137358595
1-[3-[7-[3-(3-Methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 157444986
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;methane;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 157838535
6-oxo-1H-pyrimidine-4-carboxylic acid;6-oxo-N-[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-4-carboxamide;6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-amine
CID 157883782
(6-Methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 157909142
1-[3-[7-[2-(3-Methylimidazol-4-yl)acetyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 157923199
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;2-(5-fluoro-2-imino-1-pyridinyl)-2-imino-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 158322081
4-[6-(4-Fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
CID 158445405
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-1-one
CID 158596059

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 158072334) is 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is CN(C)C(=O)Nc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1.O=C(O)c1ccn2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nnc2c1.
What is the InChIKey of 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The InChIKey is FLYWSVBBCUJCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2.C20H17F3N4O3/c1-29(2)21(33)26-15-7-8-18-27-28-19(31(18)13-15)20(32)30-11-9-14(10-12-30)16-5-3-4-6-17(16)22(23,24)25;21-20(22,23)15-4-2-1-3-14(15)12-5-8-26(9-6-12)18(28)17-25-24-16-11-13(19(29)30)7-10-27(16)17/h3-8,13-14H,9-12H2,1-2H3,(H,26,33);1-4,7,10-12H,5-6,8-9H2,(H,29,30).
What are the key properties of 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 878.84 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 158072334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).