4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C29H29F2N5O3S — CID 67285085

About 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67285085) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 67285085
• Molecular Formula: C29H29F2N5O3S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1c(-c2cncc(S(C)(=O)=O)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
• InChI: InChI=1S/C29H29F2N5O3S/c1-17-26(18-9-21(15-32-13-18)40(4,37)38)34-23-11-19(30)10-22(31)25(23)27(17)36-16-29(2,3)28-24(36)12-20(14-33-28)35-5-7-39-8-6-35/h9-15H,5-8,16H2,1-4H3
• InChIKey: XXXSRNVTPUUHLC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67285085) is 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2cncc(S(C)(=O)=O)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.

What is the InChIKey of 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is XXXSRNVTPUUHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-17-26(18-9-21(15-32-13-18)40(4,37)38)34-23-11-19(30)10-22(31)25(23)27(17)36-16-29(2,3)28-24(36)12-20(14-33-28)35-5-7-39-8-6-35/h9-15H,5-8,16H2,1-4H3.

What are the key properties of 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 565.65 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67285085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).