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

C24H21F3N6O — CID 139360725

IUPAC2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(-c4ccn[nH]4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H21F3N6O/c1-14(8-22-31-29-13-32(22)2)15-4-3-5-17(9-15)33-12-19-18(23(33)34)10-16(21-6-7-28-30-21)11-20(19)24(25,26)27/h3-7,9-11,13-14H,8,12H2,1-2H3,(H,28,30)/t14-/m1/s1
InChIKeyXBBQBDRXIOVNNX-CQSZACIVSA-N
MW466.47 g/mol
LogP4.73
Rot. Bonds5

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

2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360725) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360725
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(-c4ccn[nH]4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H21F3N6O/c1-14(8-22-31-29-13-32(22)2)15-4-3-5-17(9-15)33-12-19-18(23(33)34)10-16(21-6-7-28-30-21)11-20(19)24(25,26)27/h3-7,9-11,13-14H,8,12H2,1-2H3,(H,28,30)/t14-/m1/s1
InChIKeyXBBQBDRXIOVNNX-CQSZACIVSA-N
XLogP4.73
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360725) is 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(-c4ccn[nH]4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is XBBQBDRXIOVNNX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14(8-22-31-29-13-32(22)2)15-4-3-5-17(9-15)33-12-19-18(23(33)34)10-16(21-6-7-28-30-21)11-20(19)24(25,26)27/h3-7,9-11,13-14H,8,12H2,1-2H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 466.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(1H-pyrazol-5-yl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).