(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide

C20H22F5N5O4S — CID 66972770

About (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide

(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide (PubChem CID 66972770) has the molecular formula C20H22F5N5O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide
• PubChem CID: 66972770
• Molecular Formula: C20H22F5N5O4S
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.13
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide
• SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)CCN2CCNC2=O)N[C@@H](c2ccc(F)cc2F)C(F)(F)F)CC1
• InChI: InChI=1S/C20H22F5N5O4S/c21-12-1-2-13(14(22)9-12)16(20(23,24)25)28-15(17(31)29-19(11-26)3-4-19)10-35(33,34)8-7-30-6-5-27-18(30)32/h1-2,9,15-16,28H,3-8,10H2,(H,27,32)(H,29,31)/t15-,16-/m0/s1
• InChIKey: URJKOYKFTDLZJB-HOTGVXAUSA-N
• XLogP: 1.14
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide?

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide (CID 66972770) is (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide.

What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide?

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)CCN2CCNC2=O)N[C@@H](c2ccc(F)cc2F)C(F)(F)F)CC1.

What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide?

The InChIKey is URJKOYKFTDLZJB-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H22F5N5O4S/c21-12-1-2-13(14(22)9-12)16(20(23,24)25)28-15(17(31)29-19(11-26)3-4-19)10-35(33,34)8-7-30-6-5-27-18(30)32/h1-2,9,15-16,28H,3-8,10H2,(H,27,32)(H,29,31)/t15-,16-/m0/s1.

What are the key properties of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide?

(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide has a molecular weight of 523.48 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]propanamide is sourced from PubChem (CID 66972770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).