4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine

C29H28ClF2N5O — CID 91095247

About 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 91095247) has the molecular formula C29H28ClF2N5O and a molecular weight of 536.03 g/mol. Its IUPAC name is 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 91095247
• Molecular Formula: C29H28ClF2N5O
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1c(-c2cncc(CCC3(C)CNc4cc(N5CCOCC5)cnc43)c2)nc2cc(F)cc(F)c2c1Cl
• InChI: InChI=1S/C29H28ClF2N5O/c1-17-26(30)25-22(32)10-20(31)11-23(25)36-27(17)19-9-18(13-33-14-19)3-4-29(2)16-35-24-12-21(15-34-28(24)29)37-5-7-38-8-6-37/h9-15,35H,3-8,16H2,1-2H3
• InChIKey: ZGQAYRAYRJWNCD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 91095247) is 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2cncc(CCC3(C)CNc4cc(N5CCOCC5)cnc43)c2)nc2cc(F)cc(F)c2c1Cl.

What is the InChIKey of 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is ZGQAYRAYRJWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N5O/c1-17-26(30)25-22(32)10-20(31)11-23(25)36-27(17)19-9-18(13-33-14-19)3-4-29(2)16-35-24-12-21(15-34-28(24)29)37-5-7-38-8-6-37/h9-15,35H,3-8,16H2,1-2H3.

What are the key properties of 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 536.03 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[5-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-3-pyridinyl]ethyl]-3-methyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 91095247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).