(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C22H25F4N5O3S2 — CID 11857964

About (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11857964) has the molecular formula C22H25F4N5O3S2 and a molecular weight of 547.60 g/mol. Its IUPAC name is (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 11857964
• Molecular Formula: C22H25F4N5O3S2
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.13
• IUPAC Name: (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• SMILES: CC(C)(C)c1nnc(CS(=O)(=O)C[C@H](N[C@@H](c2ccc(F)cc2)C(F)(F)F)C(=O)NC2(C#N)CC2)s1
• InChI: InChI=1S/C22H25F4N5O3S2/c1-20(2,3)19-31-30-16(35-19)11-36(33,34)10-15(18(32)29-21(12-27)8-9-21)28-17(22(24,25)26)13-4-6-14(23)7-5-13/h4-7,15,17,28H,8-11H2,1-3H3,(H,29,32)/t15-,17-/m0/s1
• InChIKey: OWKJDXQZPBVCPJ-RDJZCZTQSA-N
• XLogP: 3.32
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 11857964) is (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is CC(C)(C)c1nnc(CS(=O)(=O)C[C@H](N[C@@H](c2ccc(F)cc2)C(F)(F)F)C(=O)NC2(C#N)CC2)s1.

What is the InChIKey of (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is OWKJDXQZPBVCPJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H25F4N5O3S2/c1-20(2,3)19-31-30-16(35-19)11-36(33,34)10-15(18(32)29-21(12-27)8-9-21)28-17(22(24,25)26)13-4-6-14(23)7-5-13/h4-7,15,17,28H,8-11H2,1-3H3,(H,29,32)/t15-,17-/m0/s1.

What are the key properties of (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 547.60 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).