2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide

C19H16FN3O — CID 66989580

IUPAC2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
SMILESN#CC(=Cc1cccnc1F)C(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C19H16FN3O/c20-18-15(7-4-10-22-18)11-16(12-21)19(24)23-17(14-8-9-14)13-5-2-1-3-6-13/h1-7,10-11,14,17H,8-9H2,(H,23,24)/t17-/m1/s1
InChIKeyQTXXBPOHJZFOFW-QGZVFWFLSA-N
MW321.36 g/mol
LogP3.40
Rot. Bonds5

About 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide

2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide (PubChem CID 66989580) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
PubChem CID66989580
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
SMILESN#CC(=Cc1cccnc1F)C(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C19H16FN3O/c20-18-15(7-4-10-22-18)11-16(12-21)19(24)23-17(14-8-9-14)13-5-2-1-3-6-13/h1-7,10-11,14,17H,8-9H2,(H,23,24)/t17-/m1/s1
InChIKeyQTXXBPOHJZFOFW-QGZVFWFLSA-N
XLogP3.40
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 66989908
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate
CID 58985893
(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 67217048
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide (CID 66989580) is 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide is N#CC(=Cc1cccnc1F)C(=O)N[C@H](c1ccccc1)C1CC1.
What is the InChIKey of 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is QTXXBPOHJZFOFW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16FN3O/c20-18-15(7-4-10-22-18)11-16(12-21)19(24)23-17(14-8-9-14)13-5-2-1-3-6-13/h1-7,10-11,14,17H,8-9H2,(H,23,24)/t17-/m1/s1.
What are the key properties of 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 321.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 66989580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).