3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide

C34H29Cl2F2N3O3 — CID 169234305

About 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide

3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide (PubChem CID 169234305) has the molecular formula C34H29Cl2F2N3O3 and a molecular weight of 636.53 g/mol. Its IUPAC name is 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide
• PubChem CID: 169234305
• Molecular Formula: C34H29Cl2F2N3O3
• Molecular Weight: 636.53 g/mol
• Exact Mass: 635.16
• IUPAC Name: 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(C2=CC3=C(OCC3C)C(c3cc(Cl)c(F)cc3F)N2)c2ccccc2)cc2cc(Cl)c(C)nc12
• InChI: InChI=1S/C34H29Cl2F2N3O3/c1-17-16-44-33-22(17)13-29(41-32(33)23-12-26(36)28(38)14-27(23)37)24(19-7-5-4-6-8-19)15-39-34(42)21-9-20-10-25(35)18(2)40-31(20)30(11-21)43-3/h4-14,17,24,32,41H,15-16H2,1-3H3,(H,39,42)
• InChIKey: XGEIGTQCRCRRDI-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.53
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
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-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide?

The IUPAC name of 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide (CID 169234305) is 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide is COc1cc(C(=O)NCC(C2=CC3=C(OCC3C)C(c3cc(Cl)c(F)cc3F)N2)c2ccccc2)cc2cc(Cl)c(C)nc12.

What is the InChIKey of 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide?

The InChIKey is XGEIGTQCRCRRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2F2N3O3/c1-17-16-44-33-22(17)13-29(41-32(33)23-12-26(36)28(38)14-27(23)37)24(19-7-5-4-6-8-19)15-39-34(42)21-9-20-10-25(35)18(2)40-31(20)30(11-21)43-3/h4-14,17,24,32,41H,15-16H2,1-3H3,(H,39,42).

What are the key properties of 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide?

3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide has a molecular weight of 636.53 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]-2-phenylethyl]-8-methoxy-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 169234305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).