4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C17H15F3N4OS — CID 69052887

IUPAC4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S)CC1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)24-8-12(7-22-24)15-9-23(26)16-14(15)5-11(6-21-16)10-1-3-13(25)4-2-10/h5-10,26H,1-4H2
InChIKeyJJGDZLQHGOQLIQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.30
Rot. Bonds2

About 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 69052887) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID69052887
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S)CC1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)24-8-12(7-22-24)15-9-23(26)16-14(15)5-11(6-21-16)10-1-3-13(25)4-2-10/h5-10,26H,1-4H2
InChIKeyJJGDZLQHGOQLIQ-UHFFFAOYSA-N
XLogP4.30
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 69052887) is 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is O=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S)CC1.
What is the InChIKey of 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is JJGDZLQHGOQLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c18-17(19,20)24-8-12(7-22-24)15-9-23(26)16-14(15)5-11(6-21-16)10-1-3-13(25)4-2-10/h5-10,26H,1-4H2.
What are the key properties of 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 380.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-sulfanyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 69052887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).