1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile

C29H27FN6O — CID 50939470

About 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile

1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile (PubChem CID 50939470) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile
• PubChem CID: 50939470
• Molecular Formula: C29H27FN6O
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.22
• IUPAC Name: 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(C#N)c(N3CCOCC3)cc21
• InChI: InChI=1S/C29H27FN6O/c1-18-26(21-6-4-5-9-32-21)33-22-14-19(30)7-8-20(22)27(18)36-17-29(2,3)28-25(36)15-24(23(16-31)34-28)35-10-12-37-13-11-35/h4-9,14-15H,10-13,17H2,1-3H3
• InChIKey: INLCLZXHXVYWHO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 78.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

The IUPAC name of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile (CID 50939470) is 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(C#N)c(N3CCOCC3)cc21.

What is the InChIKey of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

The InChIKey is INLCLZXHXVYWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-18-26(21-6-4-5-9-32-21)33-22-14-19(30)7-8-20(22)27(18)36-17-29(2,3)28-25(36)15-24(23(16-31)34-28)35-10-12-37-13-11-35/h4-9,14-15H,10-13,17H2,1-3H3.

What are the key properties of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile?

1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile has a molecular weight of 494.57 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridine-5-carbonitrile is sourced from PubChem (CID 50939470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).