N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C24H22F4N6O3S — CID 66995456

About N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 66995456) has the molecular formula C24H22F4N6O3S and a molecular weight of 550.54 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 66995456
• Molecular Formula: C24H22F4N6O3S
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.14
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• SMILES: N#CC1(NC(=O)C(CS(=O)(=O)Cc2ccc(-n3cncn3)cc2)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C24H22F4N6O3S/c25-18-5-3-17(4-6-18)21(24(26,27)28)32-20(22(35)33-23(13-29)9-10-23)12-38(36,37)11-16-1-7-19(8-2-16)34-15-30-14-31-34/h1-8,14-15,20-21,32H,9-12H2,(H,33,35)/t20?,21-/m1/s1
• InChIKey: PBXRSXVHVGJONK-BPGUCPLFSA-N
• XLogP: 2.76
• TPSA: 129.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 66995456) is N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)C(CS(=O)(=O)Cc2ccc(-n3cncn3)cc2)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is PBXRSXVHVGJONK-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H22F4N6O3S/c25-18-5-3-17(4-6-18)21(24(26,27)28)32-20(22(35)33-23(13-29)9-10-23)12-38(36,37)11-16-1-7-19(8-2-16)34-15-30-14-31-34/h1-8,14-15,20-21,32H,9-12H2,(H,33,35)/t20?,21-/m1/s1.

What are the key properties of N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 550.54 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 66995456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).