(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide

C21H21FN2O — CID 126661840

IUPAC(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide
SMILESC#Cc1cc(/C=C(\C)C(=O)NCCC)c(C)c(-c2ccc(F)nc2)c1
InChIInChI=1S/C21H21FN2O/c1-5-9-23-21(25)14(3)10-18-11-16(6-2)12-19(15(18)4)17-7-8-20(22)24-13-17/h2,7-8,10-13H,5,9H2,1,3-4H3,(H,23,25)/b14-10+
InChIKeyKUVYVBRIXANKBS-GXDHUFHOSA-N
MW336.41 g/mol
LogP4.11
Rot. Bonds5

About (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide

(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide (PubChem CID 126661840) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide
PubChem CID126661840
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide
SMILESC#Cc1cc(/C=C(\C)C(=O)NCCC)c(C)c(-c2ccc(F)nc2)c1
InChIInChI=1S/C21H21FN2O/c1-5-9-23-21(25)14(3)10-18-11-16(6-2)12-19(15(18)4)17-7-8-20(22)24-13-17/h2,7-8,10-13H,5,9H2,1,3-4H3,(H,23,25)/b14-10+
InChIKeyKUVYVBRIXANKBS-GXDHUFHOSA-N
XLogP4.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-5-Fluoro-2-methyl-N-(phenylmethyl)-1-(4-pyridinylmethylene)-1H-indene-3-acetamide hydrochloride (1:1)
CID 6445781
AZ-4217
CID 57406537
N-(cyanomethyl)-4-methyl-2-[3-(pyridin-3-yl)phenyl]pentanamide
CID 10979734
(2E)-3-(4-tert-butylphenyl)-N-pyridin-3-ylacrylamide
CID 749825
(R)-5-(3-Amino-4-fluoro-1-(3-(4-(prop-1-ynyl)pyridin-2-yl)phenyl)-1H-isoindol-1-yl)-1-ethyl-3-methylpyridin-2(1H)-one
CID 57407296
4-tert-butyl-N-(pyridin-3-ylmethyl)benzamide
CID 669507
CP-461 free base
CID 6445782
5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
CID 71453617
2-(2-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 6466927
N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 7935357
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 9467825
3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylamide
CID 2288424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide?
The IUPAC name of (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide (CID 126661840) is (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide is C#Cc1cc(/C=C(\C)C(=O)NCCC)c(C)c(-c2ccc(F)nc2)c1.
What is the InChIKey of (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide?
The InChIKey is KUVYVBRIXANKBS-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-5-9-23-21(25)14(3)10-18-11-16(6-2)12-19(15(18)4)17-7-8-20(22)24-13-17/h2,7-8,10-13H,5,9H2,1,3-4H3,(H,23,25)/b14-10+.
What are the key properties of (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide?
(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide has a molecular weight of 336.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 126661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).