(2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide

C21H21F3N4O — CID 87345499

IUPAC(2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide
SMILESN#CCNC(=O)[C@H](CC1CC1)NC(c1ccc(-c2ccncc2)cc1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)19(28-18(13-14-1-2-14)20(29)27-12-9-25)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,1-2,12-13H2,(H,27,29)/t18-,19?/m0/s1
InChIKeyAMGCNJZOVHMYMZ-OYKVQYDMSA-N
MW402.42 g/mol
LogP3.75
Rot. Bonds8

About (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide

(2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide (PubChem CID 87345499) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide
PubChem CID87345499
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name(2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide
SMILESN#CCNC(=O)[C@H](CC1CC1)NC(c1ccc(-c2ccncc2)cc1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)19(28-18(13-14-1-2-14)20(29)27-12-9-25)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,1-2,12-13H2,(H,27,29)/t18-,19?/m0/s1
InChIKeyAMGCNJZOVHMYMZ-OYKVQYDMSA-N
XLogP3.75
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide (CID 87345499) is (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide is N#CCNC(=O)[C@H](CC1CC1)NC(c1ccc(-c2ccncc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide?
The InChIKey is AMGCNJZOVHMYMZ-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)19(28-18(13-14-1-2-14)20(29)27-12-9-25)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,1-2,12-13H2,(H,27,29)/t18-,19?/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide?
(2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide has a molecular weight of 402.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-3-cyclopropyl-2-[[2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 87345499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).