3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

C30H24F4N4O4 — CID 166782880

About 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 166782880) has the molecular formula C30H24F4N4O4 and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• PubChem CID: 166782880
• Molecular Formula: C30H24F4N4O4
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.17
• IUPAC Name: 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)cc2cc(C#N)cnc12
• InChI: InChI=1S/C30H24F4N4O4/c1-28(2)15-42-26-21(28)11-23(38-25(26)17-4-6-20(31)7-5-17)29(40,30(32,33)34)14-37-27(39)19-9-18-8-16(12-35)13-36-24(18)22(10-19)41-3/h4-11,13,40H,14-15H2,1-3H3,(H,37,39)
• InChIKey: YHQBABLDXATMPW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 166782880) is 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

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

The canonical SMILES for 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)cc2cc(C#N)cnc12.

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

The InChIKey is YHQBABLDXATMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O4/c1-28(2)15-42-26-21(28)11-23(38-25(26)17-4-6-20(31)7-5-17)29(40,30(32,33)34)14-37-27(39)19-9-18-8-16(12-35)13-36-24(18)22(10-19)41-3/h4-11,13,40H,14-15H2,1-3H3,(H,37,39).

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

3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 166782880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).