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

C32H29FN6O4 — CID 164740610

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

2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 164740610) has the molecular formula C32H29FN6O4 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 164740610
• Molecular Formula: C32H29FN6O4
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(N)=O)cc2ccc(C[C@@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)n3cnnc3)C3CC3)nc12
• InChI: InChI=1S/C32H29FN6O4/c1-31(39-16-35-36-17-39)15-43-29-24(31)13-26(38-28(29)18-3-8-22(33)9-4-18)32(41,21-6-7-21)14-23-10-5-19-11-20(30(34)40)12-25(42-2)27(19)37-23/h3-5,8-13,16-17,21,41H,6-7,14-15H2,1-2H3,(H2,34,40)/t31-,32-/m0/s1
• InChIKey: OIGZOWQRIXDFLY-ACHIHNKUSA-N
• XLogP: 4.13
• TPSA: 138.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide (CID 164740610) is 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide.

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

The canonical SMILES for 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(N)=O)cc2ccc(C[C@@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)n3cnnc3)C3CC3)nc12.

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

The InChIKey is OIGZOWQRIXDFLY-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H29FN6O4/c1-31(39-16-35-36-17-39)15-43-29-24(31)13-26(38-28(29)18-3-8-22(33)9-4-18)32(41,21-6-7-21)14-23-10-5-19-11-20(30(34)40)12-25(42-2)27(19)37-23/h3-5,8-13,16-17,21,41H,6-7,14-15H2,1-2H3,(H2,34,40)/t31-,32-/m0/s1.

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

2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 164740610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).