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

C17H15ClFN3O3 — CID 59242205

IUPAC(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C17H15ClFN3O3/c18-14-7-12(3-6-16(24)25)9-21-17(14)22-10-15(23)20-8-11-1-4-13(19)5-2-11/h1-7,9H,8,10H2,(H,20,23)(H,21,22)(H,24,25)/b6-3+
InChIKeyTZADPTFUQCZVCB-ZZXKWVIFSA-N
MW363.78 g/mol
LogP2.70
Rot. Bonds7

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

(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 59242205) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID59242205
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C17H15ClFN3O3/c18-14-7-12(3-6-16(24)25)9-21-17(14)22-10-15(23)20-8-11-1-4-13(19)5-2-11/h1-7,9H,8,10H2,(H,20,23)(H,21,22)(H,24,25)/b6-3+
InChIKeyTZADPTFUQCZVCB-ZZXKWVIFSA-N
XLogP2.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.70
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-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 59242205) is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is TZADPTFUQCZVCB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c18-14-7-12(3-6-16(24)25)9-21-17(14)22-10-15(23)20-8-11-1-4-13(19)5-2-11/h1-7,9H,8,10H2,(H,20,23)(H,21,22)(H,24,25)/b6-3+.
What are the key properties of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 363.78 g/mol, XLogP of 2.70, 7 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 59242205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).