N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide

C21H21F3N4OS — CID 143204780

IUPACN-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide
SMILESN#CC1(NC(=O)C(CSCc2ccccn2)NC(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)18(15-6-2-1-3-7-15)27-17(19(29)28-20(14-25)9-10-20)13-30-12-16-8-4-5-11-26-16/h1-8,11,17-18,27H,9-10,12-13H2,(H,28,29)
InChIKeyUEVYEJBDKCNUMR-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.75
Rot. Bonds9

About N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide

N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide (PubChem CID 143204780) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide
PubChem CID143204780
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC NameN-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide
SMILESN#CC1(NC(=O)C(CSCc2ccccn2)NC(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)18(15-6-2-1-3-7-15)27-17(19(29)28-20(14-25)9-10-20)13-30-12-16-8-4-5-11-26-16/h1-8,11,17-18,27H,9-10,12-13H2,(H,28,29)
InChIKeyUEVYEJBDKCNUMR-UHFFFAOYSA-N
XLogP3.75
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11155952
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
CID 11857891
(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide
CID 142727456
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 70193513
(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 59767796
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide (CID 143204780) is N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide is N#CC1(NC(=O)C(CSCc2ccccn2)NC(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide?
The InChIKey is UEVYEJBDKCNUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c22-21(23,24)18(15-6-2-1-3-7-15)27-17(19(29)28-20(14-25)9-10-20)13-30-12-16-8-4-5-11-26-16/h1-8,11,17-18,27H,9-10,12-13H2,(H,28,29).
What are the key properties of N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide?
N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide has a molecular weight of 434.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide is sourced from PubChem (CID 143204780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).