2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide

C30H27F4N5O4 — CID 164740613

About 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide

2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide (PubChem CID 164740613) has the molecular formula C30H27F4N5O4 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
• PubChem CID: 164740613
• Molecular Formula: C30H27F4N5O4
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(N)=O)c1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)n1cc(C2CC2)nn1)C(F)(F)F
• InChI: InChI=1S/C30H27F4N5O4/c1-28(39-14-22(37-38-39)16-6-7-16)15-43-26-21(28)12-24(36-25(26)17-8-10-18(31)11-9-17)29(41,30(32,33)34)13-20-19(27(35)40)4-3-5-23(20)42-2/h3-5,8-12,14,16,41H,6-7,13,15H2,1-2H3,(H2,35,40)/t28-,29-/m0/s1
• InChIKey: JWYUQZUUJSJFHX-VMPREFPWSA-N
• XLogP: 4.61
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

The IUPAC name of 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide (CID 164740613) is 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide.

What is the SMILES notation for 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

The canonical SMILES for 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide is COc1cccc(C(N)=O)c1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)n1cc(C2CC2)nn1)C(F)(F)F.

What is the InChIKey of 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

The InChIKey is JWYUQZUUJSJFHX-VMPREFPWSA-N. The full InChI is InChI=1S/C30H27F4N5O4/c1-28(39-14-22(37-38-39)16-6-7-16)15-43-26-21(28)12-24(36-25(26)17-8-10-18(31)11-9-17)29(41,30(32,33)34)13-20-19(27(35)40)4-3-5-23(20)42-2/h3-5,8-12,14,16,41H,6-7,13,15H2,1-2H3,(H2,35,40)/t28-,29-/m0/s1.

What are the key properties of 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide?

2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide has a molecular weight of 597.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(3R)-3-(4-cyclopropyltriazol-1-yl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide is sourced from PubChem (CID 164740613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).