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

C22H23F3N6O2S — CID 139350669

IUPAC2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(CO)Nc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C22H23F3N6O2S/c1-12(10-32)27-18-7-14(13(2)34-21-29-26-11-30(21)3)8-19(28-18)31-9-16-15(20(31)33)5-4-6-17(16)22(23,24)25/h4-8,11-13,32H,9-10H2,1-3H3,(H,27,28)
InChIKeyYUEYUIOKLGZTPK-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.04
Rot. Bonds7

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

2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350669) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350669
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(CO)Nc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C22H23F3N6O2S/c1-12(10-32)27-18-7-14(13(2)34-21-29-26-11-30(21)3)8-19(28-18)31-9-16-15(20(31)33)5-4-6-17(16)22(23,24)25/h4-8,11-13,32H,9-10H2,1-3H3,(H,27,28)
InChIKeyYUEYUIOKLGZTPK-UHFFFAOYSA-N
XLogP4.04
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[6-(ethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349891
2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349922
2-[6-[[(2S)-2-hydroxypropyl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349986
2-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350069
2-[6-(2-hydroxyethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350098
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350243
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350599
2-[6-[(3-methyloxetan-3-yl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350646
2-[6-(cyclobutylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350842
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360687
2-[6-(methylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360893
2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360956

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350669) is 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(CO)Nc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YUEYUIOKLGZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-12(10-32)27-18-7-14(13(2)34-21-29-26-11-30(21)3)8-19(28-18)31-9-16-15(20(31)33)5-4-6-17(16)22(23,24)25/h4-8,11-13,32H,9-10H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 492.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).