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

C19H20F5N3O3S — CID 11431223

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)c(F)c2)C(F)(F)F)CC1
InChIInChI=1S/C19H20F5N3O3S/c20-13-4-3-12(7-14(13)21)16(19(22,23)24)26-15(9-31(29,30)8-11-1-2-11)17(28)27-18(10-25)5-6-18/h3-4,7,11,15-16,26H,1-2,5-6,8-9H2,(H,27,28)/t15-,16-/m0/s1
InChIKeyNHGAPZHTALWQDH-HOTGVXAUSA-N
MW465.44 g/mol
LogP2.52
Rot. Bonds9

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

(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide (PubChem CID 11431223) has the molecular formula C19H20F5N3O3S and a molecular weight of 465.44 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide
PubChem CID11431223
Molecular FormulaC19H20F5N3O3S
Molecular Weight465.44 g/mol
Exact Mass465.11
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)c(F)c2)C(F)(F)F)CC1
InChIInChI=1S/C19H20F5N3O3S/c20-13-4-3-12(7-14(13)21)16(19(22,23)24)26-15(9-31(29,30)8-11-1-2-11)17(28)27-18(10-25)5-6-18/h3-4,7,11,15-16,26H,1-2,5-6,8-9H2,(H,27,28)/t15-,16-/m0/s1
InChIKeyNHGAPZHTALWQDH-HOTGVXAUSA-N
XLogP2.52
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide (CID 11431223) is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)c(F)c2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide?
The InChIKey is NHGAPZHTALWQDH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H20F5N3O3S/c20-13-4-3-12(7-14(13)21)16(19(22,23)24)26-15(9-31(29,30)8-11-1-2-11)17(28)27-18(10-25)5-6-18/h3-4,7,11,15-16,26H,1-2,5-6,8-9H2,(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide has a molecular weight of 465.44 g/mol, XLogP of 2.52, 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-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide is sourced from PubChem (CID 11431223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).