(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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Related Compounds

CID 2999184
CID 2999184
CID 24989006
CID 24989006
CID 24989363
CID 24989363
CID 24989367
CID 24989367
CID 59242146
CID 59242146
CID 59242167
CID 59242167
CID 59242205
CID 59242205
CID 59242239
CID 59242239
CID 59242283
CID 59242283
CID 59242398
CID 59242398
CID 72241318
CID 72241318
CID 72241372
CID 72241372

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).