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

C23H20F3N7O — CID 139349919

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(-c2cn[nH]c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H20F3N7O/c1-13(6-21-31-29-12-32(21)2)14-7-19(15-9-27-28-10-15)30-20(8-14)33-11-17-16(22(33)34)4-3-5-18(17)23(24,25)26/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,27,28)/t13-/m1/s1
InChIKeyVWPJLGCERLOTTP-CYBMUJFWSA-N
MW467.46 g/mol
LogP4.13
Rot. Bonds5

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

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349919) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349919
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(-c2cn[nH]c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H20F3N7O/c1-13(6-21-31-29-12-32(21)2)14-7-19(15-9-27-28-10-15)30-20(8-14)33-11-17-16(22(33)34)4-3-5-18(17)23(24,25)26/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,27,28)/t13-/m1/s1
InChIKeyVWPJLGCERLOTTP-CYBMUJFWSA-N
XLogP4.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349919) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(-c2cn[nH]c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VWPJLGCERLOTTP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20F3N7O/c1-13(6-21-31-29-12-32(21)2)14-7-19(15-9-27-28-10-15)30-20(8-14)33-11-17-16(22(33)34)4-3-5-18(17)23(24,25)26/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,27,28)/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 467.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(1H-pyrazol-4-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).