3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile

C44H41F3N8O3 — CID 159158558

IUPAC3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile
SMILESCc1ccc(C(=O)Cc2ccnc(C(F)(F)F)c2)cc1-c1cnc(N2CCNCC2)c(C#N)c1.Cc1ccc(C(=O)O)cc1-c1cnc(N2CCCCC2)c(C#N)c1
InChIInChI=1S/C25H22F3N5O.C19H19N3O2/c1-16-2-3-18(22(34)10-17-4-5-31-23(11-17)25(26,27)28)13-21(16)20-12-19(14-29)24(32-15-20)33-8-6-30-7-9-33;1-13-5-6-14(19(23)24)10-17(13)16-9-15(11-20)18(21-12-16)22-7-3-2-4-8-22/h2-5,11-13,15,30H,6-10H2,1H3;5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyKKEXEVOKWNOFQO-UHFFFAOYSA-N
MW786.86 g/mol
LogP7.79
Rot. Bonds8

About 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile

3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile (PubChem CID 159158558) has the molecular formula C44H41F3N8O3 and a molecular weight of 786.86 g/mol. Its IUPAC name is 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile
PubChem CID159158558
Molecular FormulaC44H41F3N8O3
Molecular Weight786.86 g/mol
Exact Mass786.33
IUPAC Name3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile
SMILESCc1ccc(C(=O)Cc2ccnc(C(F)(F)F)c2)cc1-c1cnc(N2CCNCC2)c(C#N)c1.Cc1ccc(C(=O)O)cc1-c1cnc(N2CCCCC2)c(C#N)c1
InChIInChI=1S/C25H22F3N5O.C19H19N3O2/c1-16-2-3-18(22(34)10-17-4-5-31-23(11-17)25(26,27)28)13-21(16)20-12-19(14-29)24(32-15-20)33-8-6-30-7-9-33;1-13-5-6-14(19(23)24)10-17(13)16-9-15(11-20)18(21-12-16)22-7-3-2-4-8-22/h2-5,11-13,15,30H,6-10H2,1H3;5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyKKEXEVOKWNOFQO-UHFFFAOYSA-N
XLogP7.79
TPSA159.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile with MolForge

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Related Compounds

5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70983734
4-[[2-(2-Piperazin-1-ylpyridin-4-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 66836793
2-[[4-cyclopropyl-6-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]-2-pyridinyl]amino]pyridine-4-carbonitrile;2,4-dimethylbenzoic acid;2,2,2-trifluoroacetic acid
CID 89778660
2-[2-[(4,4-Difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
CID 142786625
N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 158700581
Tris(2-methyl-5-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid);bis(3-methyl-5-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid);2-[3-(3-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 160111438
4-Tert-butyl-2-(2,4-dimethylpentan-3-yl)pyridine;2,4-dimethylpentan-3-ylbenzene;4-(2,4-dimethylpentan-3-yl)benzoic acid;2-(2,4-dimethylpentan-3-yl)-4-methylpyridine;tris(2-(2,4-dimethylpentan-3-yl)pyridine);5-(2,4-dimethylpentan-3-yl)pyrimidine;2-(2,4-dimethylpentan-3-yl)-6-(trifluoromethyl)pyridine;2,4-dimethyl-3-propan-2-ylpentane
CID 167610408
3-[6-Cyano-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 175271204
3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 175271297
2-[[4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 175985684
5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 153972331
5-[2-Methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile
CID 157109537

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile (CID 159158558) is 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile is Cc1ccc(C(=O)Cc2ccnc(C(F)(F)F)c2)cc1-c1cnc(N2CCNCC2)c(C#N)c1.Cc1ccc(C(=O)O)cc1-c1cnc(N2CCCCC2)c(C#N)c1.
What is the InChIKey of 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
The InChIKey is KKEXEVOKWNOFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O.C19H19N3O2/c1-16-2-3-18(22(34)10-17-4-5-31-23(11-17)25(26,27)28)13-21(16)20-12-19(14-29)24(32-15-20)33-8-6-30-7-9-33;1-13-5-6-14(19(23)24)10-17(13)16-9-15(11-20)18(21-12-16)22-7-3-2-4-8-22/h2-5,11-13,15,30H,6-10H2,1H3;5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24).
What are the key properties of 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile has a molecular weight of 786.86 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-6-piperidin-1-yl-3-pyridinyl)-4-methylbenzoic acid;5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 159158558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).