(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide

C21H20F5N3O4S2 — CID 90735409

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2OC(F)F)N(CC(F)(F)F)c2cccs2)CC1
InChIInChI=1S/C21H20F5N3O4S2/c22-19(23)33-16-5-2-1-4-14(16)10-35(31,32)11-15(18(30)28-20(12-27)7-8-20)29(13-21(24,25)26)17-6-3-9-34-17/h1-6,9,15,19H,7-8,10-11,13H2,(H,28,30)/t15-/m0/s1
InChIKeyDRSZPKLFQKCODX-HNNXBMFYSA-N
MW537.53 g/mol
LogP3.87
Rot. Bonds11

About (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide (PubChem CID 90735409) has the molecular formula C21H20F5N3O4S2 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide
PubChem CID90735409
Molecular FormulaC21H20F5N3O4S2
Molecular Weight537.53 g/mol
Exact Mass537.08
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2OC(F)F)N(CC(F)(F)F)c2cccs2)CC1
InChIInChI=1S/C21H20F5N3O4S2/c22-19(23)33-16-5-2-1-4-14(16)10-35(31,32)11-15(18(30)28-20(12-27)7-8-20)29(13-21(24,25)26)17-6-3-9-34-17/h1-6,9,15,19H,7-8,10-11,13H2,(H,28,30)/t15-/m0/s1
InChIKeyDRSZPKLFQKCODX-HNNXBMFYSA-N
XLogP3.87
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide (CID 90735409) is (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2OC(F)F)N(CC(F)(F)F)c2cccs2)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide?
The InChIKey is DRSZPKLFQKCODX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F5N3O4S2/c22-19(23)33-16-5-2-1-4-14(16)10-35(31,32)11-15(18(30)28-20(12-27)7-8-20)29(13-21(24,25)26)17-6-3-9-34-17/h1-6,9,15,19H,7-8,10-11,13H2,(H,28,30)/t15-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide has a molecular weight of 537.53 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide is sourced from PubChem (CID 90735409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).