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

C22H23F3N6O2 — CID 139350098

IUPAC2-[6-(2-hydroxyethylamino)-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(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H23F3N6O2/c1-13(8-20-29-27-12-30(20)2)14-9-18(26-6-7-32)28-19(10-14)31-11-16-15(21(31)33)4-3-5-17(16)22(23,24)25/h3-5,9-10,12-13,32H,6-8,11H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyVDSANUIFFCIKKG-CYBMUJFWSA-N
MW460.46 g/mol
LogP3.14
Rot. Bonds7

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

2-[6-(2-hydroxyethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350098) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350098
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name2-[6-(2-hydroxyethylamino)-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(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H23F3N6O2/c1-13(8-20-29-27-12-30(20)2)14-9-18(26-6-7-32)28-19(10-14)31-11-16-15(21(31)33)4-3-5-17(16)22(23,24)25/h3-5,9-10,12-13,32H,6-8,11H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyVDSANUIFFCIKKG-CYBMUJFWSA-N
XLogP3.14
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350098) is 2-[6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(2-hydroxyethylamino)-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 VDSANUIFFCIKKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13(8-20-29-27-12-30(20)2)14-9-18(26-6-7-32)28-19(10-14)31-11-16-15(21(31)33)4-3-5-17(16)22(23,24)25/h3-5,9-10,12-13,32H,6-8,11H2,1-2H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 2-[6-(2-hydroxyethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(2-hydroxyethylamino)-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 460.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-hydroxyethylamino)-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 139350098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).