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

C22H24ClFN4O4 — CID 59242245

IUPAC(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1)NOC1CCCCO1
InChIInChI=1S/C22H24ClFN4O4/c23-18-11-16(6-9-19(29)28-32-21-3-1-2-10-31-21)13-26-22(18)27-14-20(30)25-12-15-4-7-17(24)8-5-15/h4-9,11,13,21H,1-3,10,12,14H2,(H,25,30)(H,26,27)(H,28,29)/b9-6+
InChIKeyHTLMLFWNJWOGFW-RMKNXTFCSA-N
MW462.91 g/mol
LogP3.19
Rot. Bonds9

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

(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 59242245) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID59242245
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1)NOC1CCCCO1
InChIInChI=1S/C22H24ClFN4O4/c23-18-11-16(6-9-19(29)28-32-21-3-1-2-10-31-21)13-26-22(18)27-14-20(30)25-12-15-4-7-17(24)8-5-15/h4-9,11,13,21H,1-3,10,12,14H2,(H,25,30)(H,26,27)(H,28,29)/b9-6+
InChIKeyHTLMLFWNJWOGFW-RMKNXTFCSA-N
XLogP3.19
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.19
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-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 59242245) is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is HTLMLFWNJWOGFW-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c23-18-11-16(6-9-19(29)28-32-21-3-1-2-10-31-21)13-26-22(18)27-14-20(30)25-12-15-4-7-17(24)8-5-15/h4-9,11,13,21H,1-3,10,12,14H2,(H,25,30)(H,26,27)(H,28,29)/b9-6+.
What are the key properties of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 462.91 g/mol, XLogP of 3.19, 9 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 59242245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).