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

C25H24F3N5O2 — CID 139350377

IUPAC2-[6-(3,6-dihydro-2H-pyran-4-yl)-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(C2=CCOCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C25H24F3N5O2/c1-15(10-23-31-29-14-32(23)2)17-11-21(16-6-8-35-9-7-16)30-22(12-17)33-13-19-18(24(33)34)4-3-5-20(19)25(26,27)28/h3-6,11-12,14-15H,7-10,13H2,1-2H3/t15-/m1/s1
InChIKeyGNSHQIFUTUYDDJ-OAHLLOKOSA-N
MW483.49 g/mol
LogP4.54
Rot. Bonds5

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

2-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350377) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-[6-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350377
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name2-[6-(3,6-dihydro-2H-pyran-4-yl)-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(C2=CCOCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C25H24F3N5O2/c1-15(10-23-31-29-14-32(23)2)17-11-21(16-6-8-35-9-7-16)30-22(12-17)33-13-19-18(24(33)34)4-3-5-20(19)25(26,27)28/h3-6,11-12,14-15H,7-10,13H2,1-2H3/t15-/m1/s1
InChIKeyGNSHQIFUTUYDDJ-OAHLLOKOSA-N
XLogP4.54
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350377) is 2-[6-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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(C2=CCOCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(3,6-dihydro-2H-pyran-4-yl)-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 GNSHQIFUTUYDDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15(10-23-31-29-14-32(23)2)17-11-21(16-6-8-35-9-7-16)30-22(12-17)33-13-19-18(24(33)34)4-3-5-20(19)25(26,27)28/h3-6,11-12,14-15H,7-10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(3,6-dihydro-2H-pyran-4-yl)-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 483.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,6-dihydro-2H-pyran-4-yl)-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 139350377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).