8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

C29H25F4N3O4 — CID 156872774

About 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 156872774) has the molecular formula C29H25F4N3O4 and a molecular weight of 555.53 g/mol. Its IUPAC name is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• PubChem CID: 156872774
• Molecular Formula: C29H25F4N3O4
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.18
• IUPAC Name: 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3C)C(F)(F)F)cc2cc(C)cnc12
• InChI: InChI=1S/C29H25F4N3O4/c1-15-8-18-9-19(10-22(39-3)24(18)34-12-15)27(37)35-14-28(38,29(31,32)33)23-11-21-16(2)13-40-26(21)25(36-23)17-4-6-20(30)7-5-17/h4-12,16,38H,13-14H2,1-3H3,(H,35,37)/t16?,28-/m0/s1
• InChIKey: QMOAVCLYZIMJKX-HJLWYHJMSA-N
• XLogP: 5.43
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

The IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 156872774) is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

What is the SMILES notation for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

The canonical SMILES for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3C)C(F)(F)F)cc2cc(C)cnc12.

What is the InChIKey of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

The InChIKey is QMOAVCLYZIMJKX-HJLWYHJMSA-N. The full InChI is InChI=1S/C29H25F4N3O4/c1-15-8-18-9-19(10-22(39-3)24(18)34-12-15)27(37)35-14-28(38,29(31,32)33)23-11-21-16(2)13-40-26(21)25(36-23)17-4-6-20(30)7-5-17/h4-12,16,38H,13-14H2,1-3H3,(H,35,37)/t16?,28-/m0/s1.

What are the key properties of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 156872774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).