8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide

C₃₁H₂₆F₄N₆O₄ — CID 156872589

About 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide

8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide (PubChem CID 156872589) has the molecular formula C₃₁H₂₆F₄N₆O₄ and a molecular weight of 622.58 g/mol. Its IUPAC name is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide.

Molecular Properties

• Compound Name: 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
• PubChem CID: 156872589
• Molecular Formula: C₃₁H₂₆F₄N₆O₄
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.20
• IUPAC Name: 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)O[C@@H](C)[C@@H]3n2ccnc2)C(F)(F)F)cc2cc(C)nnc12
• InChI: InChI=1S/C31H26F4N6O4/c1-16-10-19-11-20(12-23(44-3)25(19)40-39-16)29(42)37-14-30(43,31(33,34)35)24-13-22-27(41-9-8-36-15-41)17(2)45-28(22)26(38-24)18-4-6-21(32)7-5-18/h4-13,15,17,27,43H,14H2,1-3H3,(H,37,42)/t17-,27-,30-/m0/s1
• InChIKey: HONAFNLYWFJOMJ-MIBUDDTMSA-N
• XLogP: 4.89
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?

The IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide (CID 156872589) is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide.

What is the SMILES notation for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?

The canonical SMILES for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)O[C@@H](C)[C@@H]3n2ccnc2)C(F)(F)F)cc2cc(C)nnc12.

What is the InChIKey of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?

The InChIKey is HONAFNLYWFJOMJ-MIBUDDTMSA-N. The full InChI is InChI=1S/C31H26F4N6O4/c1-16-10-19-11-20(12-23(44-3)25(19)40-39-16)29(42)37-14-30(43,31(33,34)35)24-13-22-27(41-9-8-36-15-41)17(2)45-28(22)26(38-24)18-4-6-21(32)7-5-18/h4-13,15,17,27,43H,14H2,1-3H3,(H,37,42)/t17-,27-,30-/m0/s1.

What are the key properties of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?

8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide has a molecular weight of 622.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide is sourced from PubChem (CID 156872589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156872589 — identifiers, structure, computed properties (public domain)

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