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

C23H23F3N6O2 — CID 139350243

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(NC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H23F3N6O2/c1-13(6-21-30-27-12-31(21)2)14-7-19(28-15-10-34-11-15)29-20(8-14)32-9-17-16(22(32)33)4-3-5-18(17)23(24,25)26/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyPETREIHKGQFBDS-CYBMUJFWSA-N
MW472.47 g/mol
LogP3.55
Rot. Bonds6

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

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350243) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350243
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(NC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H23F3N6O2/c1-13(6-21-30-27-12-31(21)2)14-7-19(28-15-10-34-11-15)29-20(8-14)32-9-17-16(22(32)33)4-3-5-18(17)23(24,25)26/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyPETREIHKGQFBDS-CYBMUJFWSA-N
XLogP3.55
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350243) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(NC2COC2)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-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PETREIHKGQFBDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-13(6-21-30-27-12-31(21)2)14-7-19(28-15-10-34-11-15)29-20(8-14)32-9-17-16(22(32)33)4-3-5-18(17)23(24,25)26/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,28,29)/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-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 472.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).