6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

C23H27ClFN5O3 — CID 118206009

About 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 118206009) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
• PubChem CID: 118206009
• Molecular Formula: C23H27ClFN5O3
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.18
• IUPAC Name: 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(Cl)cnc32)cc1NC1CCOCC1
• InChI: InChI=1S/C23H27ClFN5O3/c1-23(2,32)19(25)13-28-22(31)17-12-26-20(10-18(17)29-16-4-7-33-8-5-16)30-6-3-14-9-15(24)11-27-21(14)30/h3,6,9-12,16,19,32H,4-5,7-8,13H2,1-2H3,(H,26,29)(H,28,31)
• InChIKey: JAQYDQCQHOTAQK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 118206009) is 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(Cl)cnc32)cc1NC1CCOCC1.

What is the InChIKey of 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The InChIKey is JAQYDQCQHOTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-23(2,32)19(25)13-28-22(31)17-12-26-20(10-18(17)29-16-4-7-33-8-5-16)30-6-3-14-9-15(24)11-27-21(14)30/h3,6,9-12,16,19,32H,4-5,7-8,13H2,1-2H3,(H,26,29)(H,28,31).

What are the key properties of 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).