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

C24H22F3N7O — CID 139350089

IUPAC2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cn[nH]c1-c1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C24H22F3N7O/c1-13(7-21-31-29-12-33(21)3)15-8-19(22-14(2)10-28-32-22)30-20(9-15)34-11-17-16(23(34)35)5-4-6-18(17)24(25,26)27/h4-6,8-10,12-13H,7,11H2,1-3H3,(H,28,32)/t13-/m1/s1
InChIKeyLNTPUAYWCHQWJV-CYBMUJFWSA-N
MW481.48 g/mol
LogP4.43
Rot. Bonds5

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

2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350089) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350089
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cn[nH]c1-c1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C24H22F3N7O/c1-13(7-21-31-29-12-33(21)3)15-8-19(22-14(2)10-28-32-22)30-20(9-15)34-11-17-16(23(34)35)5-4-6-18(17)24(25,26)27/h4-6,8-10,12-13H,7,11H2,1-3H3,(H,28,32)/t13-/m1/s1
InChIKeyLNTPUAYWCHQWJV-CYBMUJFWSA-N
XLogP4.43
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Pimitespib
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CID 71562418
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
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4-Tert-Butyl-N-[6-(1h-Pyrazol-4-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide
CID 24945008
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58945732
3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501021
CID 71451818
CID 71451818
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71562523
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350089) is 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1cn[nH]c1-c1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LNTPUAYWCHQWJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-13(7-21-31-29-12-33(21)3)15-8-19(22-14(2)10-28-32-22)30-20(9-15)34-11-17-16(23(34)35)5-4-6-18(17)24(25,26)27/h4-6,8-10,12-13H,7,11H2,1-3H3,(H,28,32)/t13-/m1/s1.
What are the key properties of 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 481.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methyl-1H-pyrazol-5-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).