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

C31H29F5N4O — CID 50939471

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

4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939471) has the molecular formula C31H29F5N4O and a molecular weight of 568.59 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]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-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 50939471
• Molecular Formula: C31H29F5N4O
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1c(Cc2cccc(C(F)(F)F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
• InChI: InChI=1S/C31H29F5N4O/c1-18-24(12-19-5-4-6-20(11-19)31(34,35)36)38-25-14-21(32)13-23(33)27(25)28(18)40-17-30(2,3)29-26(40)15-22(16-37-29)39-7-9-41-10-8-39/h4-6,11,13-16H,7-10,12,17H2,1-3H3
• InChIKey: GHUVTTUJMWBHNV-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]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-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939471) is 4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]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-[[3-(trifluoromethyl)phenyl]methyl]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-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(Cc2cccc(C(F)(F)F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.

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

The InChIKey is GHUVTTUJMWBHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N4O/c1-18-24(12-19-5-4-6-20(11-19)31(34,35)36)38-25-14-21(32)13-23(33)27(25)28(18)40-17-30(2,3)29-26(40)15-22(16-37-29)39-7-9-41-10-8-39/h4-6,11,13-16H,7-10,12,17H2,1-3H3.

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

4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 568.59 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5,7-difluoro-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).