6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

C26H30N6O4S — CID 118206296

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCS(=O)(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC2CCOCC2)CC1
InChIInChI=1S/C26H30N6O4S/c1-37(34,35)21-4-2-19(3-5-21)31-26(33)22-16-28-24(13-23(22)30-20-7-10-36-11-8-20)32-9-6-18-12-17(14-27)15-29-25(18)32/h6,9,12-13,15-16,19-21H,2-5,7-8,10-11H2,1H3,(H,28,30)(H,31,33)
InChIKeyDYWDCRHYZNKAQW-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.97
Rot. Bonds6

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 118206296) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID118206296
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCS(=O)(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC2CCOCC2)CC1
InChIInChI=1S/C26H30N6O4S/c1-37(34,35)21-4-2-19(3-5-21)31-26(33)22-16-28-24(13-23(22)30-20-7-10-36-11-8-20)32-9-6-18-12-17(14-27)15-29-25(18)32/h6,9,12-13,15-16,19-21H,2-5,7-8,10-11H2,1H3,(H,28,30)(H,31,33)
InChIKeyDYWDCRHYZNKAQW-UHFFFAOYSA-N
XLogP2.97
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide 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 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 118206296) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is CS(=O)(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC2CCOCC2)CC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is DYWDCRHYZNKAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-37(34,35)21-4-2-19(3-5-21)31-26(33)22-16-28-24(13-23(22)30-20-7-10-36-11-8-20)32-9-6-18-12-17(14-27)15-29-25(18)32/h6,9,12-13,15-16,19-21H,2-5,7-8,10-11H2,1H3,(H,28,30)(H,31,33).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).