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

C26H25F3N6O — CID 139349515

IUPAC6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1n[nH]c(C)c1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIInChI=1S/C26H25F3N6O/c1-14(8-23-33-30-13-34(23)4)17-6-5-7-19(9-17)35-12-21-20(25(35)36)10-18(11-22(21)26(27,28)29)24-15(2)31-32-16(24)3/h5-7,9-11,13-14H,8,12H2,1-4H3,(H,31,32)/t14-/m1/s1
InChIKeyDZEHKAUDFJSDAD-CQSZACIVSA-N
MW494.52 g/mol
LogP5.35
Rot. Bonds5

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

6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349515) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349515
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1n[nH]c(C)c1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIInChI=1S/C26H25F3N6O/c1-14(8-23-33-30-13-34(23)4)17-6-5-7-19(9-17)35-12-21-20(25(35)36)10-18(11-22(21)26(27,28)29)24-15(2)31-32-16(24)3/h5-7,9-11,13-14H,8,12H2,1-4H3,(H,31,32)/t14-/m1/s1
InChIKeyDZEHKAUDFJSDAD-CQSZACIVSA-N
XLogP5.35
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349515) is 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1n[nH]c(C)c1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O.
What is the InChIKey of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DZEHKAUDFJSDAD-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-14(8-23-33-30-13-34(23)4)17-6-5-7-19(9-17)35-12-21-20(25(35)36)10-18(11-22(21)26(27,28)29)24-15(2)31-32-16(24)3/h5-7,9-11,13-14H,8,12H2,1-4H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 494.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).