3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide

C31H27BrClF2N3O3 — CID 164910918

About 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide

3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 164910918) has the molecular formula C31H27BrClF2N3O3 and a molecular weight of 642.93 g/mol. Its IUPAC name is 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 164910918
• Molecular Formula: C31H27BrClF2N3O3
• Molecular Weight: 642.93 g/mol
• Exact Mass: 641.09
• IUPAC Name: 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OCC3(C)C)C2CC2)cc2cc(Br)cnc12
• InChI: InChI=1S/C31H27BrClF2N3O3/c1-31(2)14-41-29-21(31)10-25(38-28(29)19-9-22(33)24(35)11-23(19)34)20(15-4-5-15)13-37-30(39)17-6-16-7-18(32)12-36-27(16)26(8-17)40-3/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,37,39)
• InChIKey: QCTZUEWWCBMEGT-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide?

The IUPAC name of 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide (CID 164910918) is 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide?

The canonical SMILES for 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NCC(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OCC3(C)C)C2CC2)cc2cc(Br)cnc12.

What is the InChIKey of 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide?

The InChIKey is QCTZUEWWCBMEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrClF2N3O3/c1-31(2)14-41-29-21(31)10-25(38-28(29)19-9-22(33)24(35)11-23(19)34)20(15-4-5-15)13-37-30(39)17-6-16-7-18(32)12-36-27(16)26(8-17)40-3/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,37,39).

What are the key properties of 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide?

3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 642.93 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 164910918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).