(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C23H26ClFN4O4 — CID 59242283

IUPAC(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(NCC(=O)NCCc2ccc(F)cc2)c(Cl)c1)NOC1CCCCO1
InChIInChI=1S/C23H26ClFN4O4/c24-19-13-17(6-9-20(30)29-33-22-3-1-2-12-32-22)14-27-23(19)28-15-21(31)26-11-10-16-4-7-18(25)8-5-16/h4-9,13-14,22H,1-3,10-12,15H2,(H,26,31)(H,27,28)(H,29,30)/b9-6+
InChIKeyXDDGBSNZGFXKQF-RMKNXTFCSA-N
MW476.94 g/mol
LogP3.23
Rot. Bonds10

About (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 59242283) has the molecular formula C23H26ClFN4O4 and a molecular weight of 476.94 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID59242283
Molecular FormulaC23H26ClFN4O4
Molecular Weight476.94 g/mol
Exact Mass476.16
IUPAC Name(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(NCC(=O)NCCc2ccc(F)cc2)c(Cl)c1)NOC1CCCCO1
InChIInChI=1S/C23H26ClFN4O4/c24-19-13-17(6-9-20(30)29-33-22-3-1-2-12-32-22)14-27-23(19)28-15-21(31)26-11-10-16-4-7-18(25)8-5-16/h4-9,13-14,22H,1-3,10-12,15H2,(H,26,31)(H,27,28)(H,29,30)/b9-6+
InChIKeyXDDGBSNZGFXKQF-RMKNXTFCSA-N
XLogP3.23
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 59242283) is (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(NCC(=O)NCCc2ccc(F)cc2)c(Cl)c1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is XDDGBSNZGFXKQF-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c24-19-13-17(6-9-20(30)29-33-22-3-1-2-12-32-22)14-27-23(19)28-15-21(31)26-11-10-16-4-7-18(25)8-5-16/h4-9,13-14,22H,1-3,10-12,15H2,(H,26,31)(H,27,28)(H,29,30)/b9-6+.
What are the key properties of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 476.94 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 59242283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).