2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H23F3N6O2S — CID 139350638

IUPAC2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cc(NC2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H23F3N6O2S/c1-13(35-22-30-27-12-31(22)2)14-8-19(28-15-6-7-34-11-15)29-20(9-14)32-10-17-16(21(32)33)4-3-5-18(17)23(24,25)26/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,28,29)
InChIKeyYGYNWFGAZRPQEW-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350638) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350638
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cc(NC2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H23F3N6O2S/c1-13(35-22-30-27-12-31(22)2)14-8-19(28-15-6-7-34-11-15)29-20(9-14)32-10-17-16(21(32)33)4-3-5-18(17)23(24,25)26/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,28,29)
InChIKeyYGYNWFGAZRPQEW-UHFFFAOYSA-N
XLogP4.44
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350091
2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350156
2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360826
2-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350158
2-[2-fluoro-5-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360860
4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one
CID 167576983
3-[2-[[(1S,2S)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515136
3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515827
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435214
2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515881
2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164868926
2-[6-[[(1S,2R)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378798

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350638) is 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Sc1nncn1C)c1cc(NC2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YGYNWFGAZRPQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-13(35-22-30-27-12-31(22)2)14-8-19(28-15-6-7-34-11-15)29-20(9-14)32-10-17-16(21(32)33)4-3-5-18(17)23(24,25)26/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 504.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).