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

C29H28FN5O4 — CID 164740623

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

2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide (PubChem CID 164740623) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
• PubChem CID: 164740623
• Molecular Formula: C29H28FN5O4
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(N)=O)c1C[C@@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)n1ccnn1)C1CC1
• InChI: InChI=1S/C29H28FN5O4/c1-28(35-13-12-32-34-35)16-39-26-22(28)14-24(33-25(26)17-6-10-19(30)11-7-17)29(37,18-8-9-18)15-21-20(27(31)36)4-3-5-23(21)38-2/h3-7,10-14,18,37H,8-9,15-16H2,1-2H3,(H2,31,36)/t28-,29-/m0/s1
• InChIKey: BTSMCSBFFXCITC-VMPREFPWSA-N
• XLogP: 3.58
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide (CID 164740623) is 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide.

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

The canonical SMILES for 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide is COc1cccc(C(N)=O)c1C[C@@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)n1ccnn1)C1CC1.

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

The InChIKey is BTSMCSBFFXCITC-VMPREFPWSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-28(35-13-12-32-34-35)16-39-26-22(28)14-24(33-25(26)17-6-10-19(30)11-7-17)29(37,18-8-9-18)15-21-20(27(31)36)4-3-5-23(21)38-2/h3-7,10-14,18,37H,8-9,15-16H2,1-2H3,(H2,31,36)/t28-,29-/m0/s1.

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

2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide has a molecular weight of 529.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-3-methoxybenzamide is sourced from PubChem (CID 164740623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).