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

C21H21F3N6O2S — CID 139350091

IUPAC2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H21F3N6O2S/c1-12(33-20-28-26-11-29(20)2)13-8-17(25-6-7-31)27-18(9-13)30-10-15-14(19(30)32)4-3-5-16(15)21(22,23)24/h3-5,8-9,11-12,31H,6-7,10H2,1-2H3,(H,25,27)
InChIKeyWUHRPQRFYZHAHJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.65
Rot. Bonds7

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

2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350091) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350091
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H21F3N6O2S/c1-12(33-20-28-26-11-29(20)2)13-8-17(25-6-7-31)27-18(9-13)30-10-15-14(19(30)32)4-3-5-16(15)21(22,23)24/h3-5,8-9,11-12,31H,6-7,10H2,1-2H3,(H,25,27)
InChIKeyWUHRPQRFYZHAHJ-UHFFFAOYSA-N
XLogP3.65
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350091) is 2-[6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Sc1nncn1C)c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WUHRPQRFYZHAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-12(33-20-28-26-11-29(20)2)13-8-17(25-6-7-31)27-18(9-13)30-10-15-14(19(30)32)4-3-5-16(15)21(22,23)24/h3-5,8-9,11-12,31H,6-7,10H2,1-2H3,(H,25,27).
What are the key properties of 2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(2-hydroxyethylamino)-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 478.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-hydroxyethylamino)-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 139350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).