8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

C₃₁H₂₆F₅N₃O₄ — CID 156872657

About 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 156872657) has the molecular formula C₃₁H₂₆F₅N₃O₄ and a molecular weight of 599.56 g/mol. Its IUPAC name is 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• PubChem CID: 156872657
• Molecular Formula: C₃₁H₂₆F₅N₃O₄
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.18
• IUPAC Name: 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• SMILES: C[C@]1(CF)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C31H26F5N3O4/c1-29(14-32)16-42-27-22(29)13-24(39-26(27)17-4-6-20(33)7-5-17)30(41,31(34,35)36)15-38-28(40)19-11-18-3-2-10-37-25(18)23(12-19)43-21-8-9-21/h2-7,10-13,21,41H,8-9,14-16H2,1H3,(H,38,40)/t29-,30-/m0/s1
• InChIKey: NYMKGUGHXJHFHX-KYJUHHDHSA-N
• XLogP: 5.78
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 156872657) is 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

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

The canonical SMILES for 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is C[C@]1(CF)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.

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

The InChIKey is NYMKGUGHXJHFHX-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H26F5N3O4/c1-29(14-32)16-42-27-22(29)13-24(39-26(27)17-4-6-20(33)7-5-17)30(41,31(34,35)36)15-38-28(40)19-11-18-3-2-10-37-25(18)23(12-19)43-21-8-9-21/h2-7,10-13,21,41H,8-9,14-16H2,1H3,(H,38,40)/t29-,30-/m0/s1.

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

8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 156872657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156872657 — identifiers, structure, computed properties (public domain)

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