(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C21H19F5N4O3S — CID 11858045

About (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11858045) has the molecular formula C21H19F5N4O3S and a molecular weight of 502.47 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 11858045
• Molecular Formula: C21H19F5N4O3S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.11
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C21H19F5N4O3S/c22-14-3-1-13(2-4-14)18(21(24,25)26)29-17(19(31)30-20(12-27)7-8-20)11-34(32,33)10-16-6-5-15(23)9-28-16/h1-6,9,17-18,29H,7-8,10-11H2,(H,30,31)/t17-,18-/m0/s1
• InChIKey: IHCNGNZDECHENB-ROUUACIJSA-N
• XLogP: 2.71
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 11858045) is (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.

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

The InChIKey is IHCNGNZDECHENB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19F5N4O3S/c22-14-3-1-13(2-4-14)18(21(24,25)26)29-17(19(31)30-20(12-27)7-8-20)11-34(32,33)10-16-6-5-15(23)9-28-16/h1-6,9,17-18,29H,7-8,10-11H2,(H,30,31)/t17-,18-/m0/s1.

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

(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 502.47 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11858045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).