2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C30H27FN6O4 — CID 164740604

About 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 164740604) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 164740604
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(N)=O)cc2ccc(C[C@](C)(O)c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)n3cnnc3)nc12
• InChI: InChI=1S/C30H27FN6O4/c1-29(37-15-33-34-16-37)14-41-27-22(29)12-24(36-26(27)17-4-7-20(31)8-5-17)30(2,39)13-21-9-6-18-10-19(28(32)38)11-23(40-3)25(18)35-21/h4-12,15-16,39H,13-14H2,1-3H3,(H2,32,38)/t29-,30-/m0/s1
• InChIKey: SHUGXOMEEYJGIU-KYJUHHDHSA-N
• XLogP: 3.74
• TPSA: 138.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The IUPAC name of 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 164740604) is 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The canonical SMILES for 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(N)=O)cc2ccc(C[C@](C)(O)c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)n3cnnc3)nc12.

What is the InChIKey of 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The InChIKey is SHUGXOMEEYJGIU-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-29(37-15-33-34-16-37)14-41-27-22(29)12-24(36-26(27)17-4-7-20(31)8-5-17)30(2,39)13-21-9-6-18-10-19(28(32)38)11-23(40-3)25(18)35-21/h4-12,15-16,39H,13-14H2,1-3H3,(H2,32,38)/t29-,30-/m0/s1.

What are the key properties of 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 164740604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).