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

C28H27N7O — CID 118206545

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide (PubChem CID 118206545) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide
• PubChem CID: 118206545
• Molecular Formula: C28H27N7O
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.23
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC1CC=C(c2ccncc2)CC1
• InChI: InChI=1S/C28H27N7O/c1-18(2)33-25-14-26(35-12-9-22-13-19(15-29)16-32-27(22)35)31-17-24(25)28(36)34-23-5-3-20(4-6-23)21-7-10-30-11-8-21/h3,7-14,16-18,23H,4-6H2,1-2H3,(H,31,33)(H,34,36)
• InChIKey: WKUBXYGHFQXRNZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide (CID 118206545) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC1CC=C(c2ccncc2)CC1.

What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide?

The InChIKey is WKUBXYGHFQXRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-18(2)33-25-14-26(35-12-9-22-13-19(15-29)16-32-27(22)35)31-17-24(25)28(36)34-23-5-3-20(4-6-23)21-7-10-30-11-8-21/h3,7-14,16-18,23H,4-6H2,1-2H3,(H,31,33)(H,34,36).

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118206545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).