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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,7,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone
CID 162648911
3-(3,4-difluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 166628359
5-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 166632581
N-[(3-fluorophenyl)methyl]-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134807016
N-(2-methylpropyl)-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134811289
1-benzyl-4-(difluoromethyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
CID 19497756
1-benzyl-4-(difluoromethyl)-3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 19497766
1-benzyl-4-(difluoromethyl)-6-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
CID 19497767
1-benzyl-3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 19497839
1-benzyl-6-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 19497840
2-[2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclohexan-1-one
CID 9930900
4-(2,2-Difluorovinyl)-1-[(5,6-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidin-2-one
CID 53629129

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).