(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide

C25H22ClFN4O2 — CID 166131233

IUPAC(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
SMILESCC(=O)N(CC1CC1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3F)cn2)cc1Cl
InChIInChI=1S/C25H22ClFN4O2/c1-16(32)31(15-17-4-5-17)23-10-6-19(13-21(23)26)22-9-8-20(14-29-22)30-24(33)11-7-18-3-2-12-28-25(18)27/h2-3,6-14,17H,4-5,15H2,1H3,(H,30,33)/b11-7+
InChIKeyKSUYYDIIPOFORW-YRNVUSSQSA-N
MW464.93 g/mol
LogP5.35
Rot. Bonds7

About (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide

(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide (PubChem CID 166131233) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
PubChem CID166131233
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
SMILESCC(=O)N(CC1CC1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3F)cn2)cc1Cl
InChIInChI=1S/C25H22ClFN4O2/c1-16(32)31(15-17-4-5-17)23-10-6-19(13-21(23)26)22-9-8-20(14-29-22)30-24(33)11-7-18-3-2-12-28-25(18)27/h2-3,6-14,17H,4-5,15H2,1H3,(H,30,33)/b11-7+
InChIKeyKSUYYDIIPOFORW-YRNVUSSQSA-N
XLogP5.35
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide with MolForge

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Related Compounds

N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]acetamide
CID 167199889
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(2-amino-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 164884802
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 166131232
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 172500675
6-[4-[acetyl(cyclopropylmethyl)amino]-3-fluorophenyl]-N-[2-(6-chloro-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 166130990
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate
CID 166131169
6-[4-[acetyl(cyclopropylmethyl)amino]-3-cyanophenyl]-N-methylpyridine-3-carboxamide
CID 166131221
methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate
CID 166131162
(E)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
(E)-3-(2-chlorophenyl)-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 121024334
methyl 6-[4-[acetyl(propan-2-yl)amino]-3-chlorophenyl]pyridine-3-carboxylate
CID 164884787
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide (CID 166131233) is (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide is CC(=O)N(CC1CC1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3F)cn2)cc1Cl.
What is the InChIKey of (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is KSUYYDIIPOFORW-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-16(32)31(15-17-4-5-17)23-10-6-19(13-21(23)26)22-9-8-20(14-29-22)30-24(33)11-7-18-3-2-12-28-25(18)27/h2-3,6-14,17H,4-5,15H2,1H3,(H,30,33)/b11-7+.
What are the key properties of (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide?
(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 464.93 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 166131233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).