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

C23H25F3N6O2 — CID 139349922

IUPAC2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(N[C@@H](C)CO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H25F3N6O2/c1-13(7-21-30-27-12-31(21)3)15-8-19(28-14(2)11-33)29-20(9-15)32-10-17-16(22(32)34)5-4-6-18(17)23(24,25)26/h4-6,8-9,12-14,33H,7,10-11H2,1-3H3,(H,28,29)/t13-,14+/m1/s1
InChIKeyHOSZFIBSQJLZDT-KGLIPLIRSA-N
MW474.49 g/mol
LogP3.53
Rot. Bonds7

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

2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349922) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349922
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(N[C@@H](C)CO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H25F3N6O2/c1-13(7-21-30-27-12-31(21)3)15-8-19(28-14(2)11-33)29-20(9-15)32-10-17-16(22(32)34)5-4-6-18(17)23(24,25)26/h4-6,8-9,12-14,33H,7,10-11H2,1-3H3,(H,28,29)/t13-,14+/m1/s1
InChIKeyHOSZFIBSQJLZDT-KGLIPLIRSA-N
XLogP3.53
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349922) is 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(N[C@@H](C)CO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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 HOSZFIBSQJLZDT-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-13(7-21-30-27-12-31(21)3)15-8-19(28-14(2)11-33)29-20(9-15)32-10-17-16(22(32)34)5-4-6-18(17)23(24,25)26/h4-6,8-9,12-14,33H,7,10-11H2,1-3H3,(H,28,29)/t13-,14+/m1/s1.
What are the key properties of 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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 474.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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 139349922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).