(2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C22H19F6N3O3S — CID 11857302

About (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11857302) has the molecular formula C22H19F6N3O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 11857302
• Molecular Formula: C22H19F6N3O3S
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.11
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2c(F)cccc2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C22H19F6N3O3S/c23-14-6-4-13(5-7-14)19(22(26,27)28)30-18(20(32)31-21(12-29)8-9-21)11-35(33,34)10-15-16(24)2-1-3-17(15)25/h1-7,18-19,30H,8-11H2,(H,31,32)/t18-,19-/m0/s1
• InChIKey: QTUJLNUNFRGPFA-OALUTQOASA-N
• XLogP: 3.45
• TPSA: 99.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 11857302) is (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2c(F)cccc2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.

What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is QTUJLNUNFRGPFA-OALUTQOASA-N. The full InChI is InChI=1S/C22H19F6N3O3S/c23-14-6-4-13(5-7-14)19(22(26,27)28)30-18(20(32)31-21(12-29)8-9-21)11-35(33,34)10-15-16(24)2-1-3-17(15)25/h1-7,18-19,30H,8-11H2,(H,31,32)/t18-,19-/m0/s1.

What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

(2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 519.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11857302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).