1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol

C17H21F3N2OS — CID 11494197

IUPAC1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol
SMILESCC(O)(CSC1CCCCC1)c1cc2nc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C17H21F3N2OS/c1-16(23,10-24-11-5-3-2-4-6-11)15-9-13-12(21-15)7-8-14(22-13)17(18,19)20/h7-9,11,21,23H,2-6,10H2,1H3
InChIKeyQFAJVEXNGJQAOD-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.86
Rot. Bonds4

About 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol

1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol (PubChem CID 11494197) has the molecular formula C17H21F3N2OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol
PubChem CID11494197
Molecular FormulaC17H21F3N2OS
Molecular Weight358.43 g/mol
Exact Mass358.13
IUPAC Name1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol
SMILESCC(O)(CSC1CCCCC1)c1cc2nc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C17H21F3N2OS/c1-16(23,10-24-11-5-3-2-4-6-11)15-9-13-12(21-15)7-8-14(22-13)17(18,19)20/h7-9,11,21,23H,2-6,10H2,1H3
InChIKeyQFAJVEXNGJQAOD-UHFFFAOYSA-N
XLogP4.86
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
The IUPAC name of 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol (CID 11494197) is 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol.
What is the SMILES notation for 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
The canonical SMILES for 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol is CC(O)(CSC1CCCCC1)c1cc2nc(C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
The InChIKey is QFAJVEXNGJQAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2OS/c1-16(23,10-24-11-5-3-2-4-6-11)15-9-13-12(21-15)7-8-14(22-13)17(18,19)20/h7-9,11,21,23H,2-6,10H2,1H3.
What are the key properties of 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol?
1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol has a molecular weight of 358.43 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-ol is sourced from PubChem (CID 11494197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).