2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C21H15ClF3N7O — CID 165410967

IUPAC2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H15ClF3N7O/c1-30-10-26-29-19(30)13-8-27-31(2)18(13)11-6-16(22)28-17(7-11)32-9-14-12(20(32)33)4-3-5-15(14)21(23,24)25/h3-8,10H,9H2,1-2H3
InChIKeyUZWXIEIAGGWSDZ-UHFFFAOYSA-N
MW473.85 g/mol
LogP4.11
Rot. Bonds3

About 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410967) has the molecular formula C21H15ClF3N7O and a molecular weight of 473.85 g/mol. Its IUPAC name is 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410967
Molecular FormulaC21H15ClF3N7O
Molecular Weight473.85 g/mol
Exact Mass473.10
IUPAC Name2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H15ClF3N7O/c1-30-10-26-29-19(30)13-8-27-31(2)18(13)11-6-16(22)28-17(7-11)32-9-14-12(20(32)33)4-3-5-15(14)21(23,24)25/h3-8,10H,9H2,1-2H3
InChIKeyUZWXIEIAGGWSDZ-UHFFFAOYSA-N
XLogP4.11
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515881
2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350156
2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171516015
3-[2-[[(1S,2S)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515136
3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515827
2-[3-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410762
2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200505
4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide
CID 171514837
3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile
CID 171515605
2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360870
2-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350158
2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350091

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410967) is 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cnn(C)c1-c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is UZWXIEIAGGWSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N7O/c1-30-10-26-29-19(30)13-8-27-31(2)18(13)11-6-16(22)28-17(7-11)32-9-14-12(20(32)33)4-3-5-15(14)21(23,24)25/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 473.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).