(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide

C21H22FN5OS — CID 8722701

About (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide

(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide (PubChem CID 8722701) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• PubChem CID: 8722701
• Molecular Formula: C21H22FN5OS
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.15
• IUPAC Name: (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• SMILES: C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)NCCc1ccc(F)cc1
• InChI: InChI=1S/C21H22FN5OS/c1-14(20(28)24-13-8-15-2-4-17(22)5-3-15)29-21-26-25-19(27(21)18-6-7-18)16-9-11-23-12-10-16/h2-5,9-12,14,18H,6-8,13H2,1H3,(H,24,28)/t14-/m1/s1
• InChIKey: VFXKSYKCCGWSBD-CQSZACIVSA-N
• XLogP: 3.65
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide?

The IUPAC name of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide (CID 8722701) is (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide.

What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide?

The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide is C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)NCCc1ccc(F)cc1.

What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide?

The InChIKey is VFXKSYKCCGWSBD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-14(20(28)24-13-8-15-2-4-17(22)5-3-15)29-21-26-25-19(27(21)18-6-7-18)16-9-11-23-12-10-16/h2-5,9-12,14,18H,6-8,13H2,1H3,(H,24,28)/t14-/m1/s1.

What are the key properties of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide?

(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 411.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 8722701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).