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

C27H31N7O3 — CID 118206095

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 118206095) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
• PubChem CID: 118206095
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
• SMILES: CNC(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC2CCOCC2)CC1
• InChI: InChI=1S/C27H31N7O3/c1-29-26(35)18-2-4-20(5-3-18)33-27(36)22-16-30-24(13-23(22)32-21-7-10-37-11-8-21)34-9-6-19-12-17(14-28)15-31-25(19)34/h6,9,12-13,15-16,18,20-21H,2-5,7-8,10-11H2,1H3,(H,29,35)(H,30,32)(H,33,36)
• InChIKey: ORWGKBJNTCEKPP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 133.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 118206095) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide is CNC(=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-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The InChIKey is ORWGKBJNTCEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-29-26(35)18-2-4-20(5-3-18)33-27(36)22-16-30-24(13-23(22)32-21-7-10-37-11-8-21)34-9-6-19-12-17(14-28)15-31-25(19)34/h6,9,12-13,15-16,18,20-21H,2-5,7-8,10-11H2,1H3,(H,29,35)(H,30,32)(H,33,36).

What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).