5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile

C25H22F3N5O — CID 157109537

IUPAC5-[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
InChIInChI=1S/C25H22F3N5O/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/h2-5,11-13,15,30H,6-10H2,1H3
InChIKeyZYAKYSMRMDWUHQ-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.18
Rot. Bonds5

About 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile

5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile (PubChem CID 157109537) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile
PubChem CID157109537
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name5-[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
InChIInChI=1S/C25H22F3N5O/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/h2-5,11-13,15,30H,6-10H2,1H3
InChIKeyZYAKYSMRMDWUHQ-UHFFFAOYSA-N
XLogP4.18
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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

Flumatinib
CID 46848036
BPKDi
CID 46901383
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
2-Piperazin-1-yl-6-[2-(propan-2-ylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46901542
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-phenyl-2-pyridinyl]methanone
CID 57690545
(2-amino-3-pyridinyl)-[6-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]methanone
CID 24993787
(2-amino-3-pyridinyl)-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]methanone
CID 24994105
(2-Amino-3-pyridinyl)-[6-(3,3-dimethylpiperazin-1-yl)-2-pyridinyl]methanone
CID 24994106
(S)-(2-aminopyridin-3-yl)(6-(3-isobutylpiperazin-1-yl)-3-(trifluoromethyl)pyridin-2-yl)methanone
CID 24995659
1-[3-(4-Fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrol-2-yl]ethanone
CID 44419800
1-[3-(4-Fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrol-2-yl]propan-1-one
CID 44419801
2''-Cyclohexylamino-6-((R)-3-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899558

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile (CID 157109537) is 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 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.
What is the InChIKey of 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
The InChIKey is ZYAKYSMRMDWUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/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/h2-5,11-13,15,30H,6-10H2,1H3.
What are the key properties of 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile?
5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile has a molecular weight of 465.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]phenyl]-2-piperazin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 157109537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).