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

C26H21F4N5O3 — CID 164740601

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

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 164740601) has the molecular formula C26H21F4N5O3 and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
• PubChem CID: 164740601
• Molecular Formula: C26H21F4N5O3
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
• SMILES: C[C@]1(n2cnnc2)COc2c1cc([C@@](O)(Cc1ccccc1C(N)=O)C(F)(F)F)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C26H21F4N5O3/c1-24(35-13-32-33-14-35)12-38-22-19(24)10-20(34-21(22)15-6-8-17(27)9-7-15)25(37,26(28,29)30)11-16-4-2-3-5-18(16)23(31)36/h2-10,13-14,37H,11-12H2,1H3,(H2,31,36)/t24-,25-/m0/s1
• InChIKey: SOCJNZUJCWVOMQ-DQEYMECFSA-N
• XLogP: 3.73
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (CID 164740601) is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

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

The canonical SMILES for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is C[C@]1(n2cnnc2)COc2c1cc([C@@](O)(Cc1ccccc1C(N)=O)C(F)(F)F)nc2-c1ccc(F)cc1.

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

The InChIKey is SOCJNZUJCWVOMQ-DQEYMECFSA-N. The full InChI is InChI=1S/C26H21F4N5O3/c1-24(35-13-32-33-14-35)12-38-22-19(24)10-20(34-21(22)15-6-8-17(27)9-7-15)25(37,26(28,29)30)11-16-4-2-3-5-18(16)23(31)36/h2-10,13-14,37H,11-12H2,1H3,(H2,31,36)/t24-,25-/m0/s1.

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

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 527.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 164740601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).