(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid

C18H17ClFN3O3 — CID 59242398

IUPAC(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NCC(=O)NCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C18H17ClFN3O3/c19-15-9-13(3-6-17(25)26)10-22-18(15)23-11-16(24)21-8-7-12-1-4-14(20)5-2-12/h1-6,9-10H,7-8,11H2,(H,21,24)(H,22,23)(H,25,26)/b6-3+
InChIKeyACLCQIPWXNLYLT-ZZXKWVIFSA-N
MW377.80 g/mol
LogP2.74
Rot. Bonds8

About (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 59242398) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID59242398
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NCC(=O)NCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C18H17ClFN3O3/c19-15-9-13(3-6-17(25)26)10-22-18(15)23-11-16(24)21-8-7-12-1-4-14(20)5-2-12/h1-6,9-10H,7-8,11H2,(H,21,24)(H,22,23)(H,25,26)/b6-3+
InChIKeyACLCQIPWXNLYLT-ZZXKWVIFSA-N
XLogP2.74
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 59242398) is (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NCC(=O)NCCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ACLCQIPWXNLYLT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c19-15-9-13(3-6-17(25)26)10-22-18(15)23-11-16(24)21-8-7-12-1-4-14(20)5-2-12/h1-6,9-10H,7-8,11H2,(H,21,24)(H,22,23)(H,25,26)/b6-3+.
What are the key properties of (E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 377.80 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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]prop-2-enoic acid is sourced from PubChem (CID 59242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).