1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C23H22F2N4O2S — CID 59238654

IUPAC1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(F)(F)CC4)cc23)cn1
InChIInChI=1S/C23H22F2N4O2S/c1-28-14-18(13-27-28)21-15-29(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(12-26-22)16-7-9-23(24,25)10-8-16/h2-6,11-16H,7-10H2,1H3
InChIKeyNRINGINJSFGRPN-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.97
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238654) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238654
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(F)(F)CC4)cc23)cn1
InChIInChI=1S/C23H22F2N4O2S/c1-28-14-18(13-27-28)21-15-29(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(12-26-22)16-7-9-23(24,25)10-8-16/h2-6,11-16H,7-10H2,1H3
InChIKeyNRINGINJSFGRPN-UHFFFAOYSA-N
XLogP4.97
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238654) is 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(F)(F)CC4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is NRINGINJSFGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-28-14-18(13-27-28)21-15-29(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(12-26-22)16-7-9-23(24,25)10-8-16/h2-6,11-16H,7-10H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 456.52 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).