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

C17H16ClFN4O3 — CID 24989363

IUPAC(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1)NO
InChIInChI=1S/C17H16ClFN4O3/c18-14-7-12(3-6-15(24)23-26)9-21-17(14)22-10-16(25)20-8-11-1-4-13(19)5-2-11/h1-7,9,26H,8,10H2,(H,20,25)(H,21,22)(H,23,24)/b6-3+
InChIKeyUHLQBWVVOPAKLB-ZZXKWVIFSA-N
MW378.79 g/mol
LogP2.12
Rot. Bonds7

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

(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 24989363) has the molecular formula C17H16ClFN4O3 and a molecular weight of 378.79 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID24989363
Molecular FormulaC17H16ClFN4O3
Molecular Weight378.79 g/mol
Exact Mass378.09
IUPAC Name(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1)NO
InChIInChI=1S/C17H16ClFN4O3/c18-14-7-12(3-6-15(24)23-26)9-21-17(14)22-10-16(25)20-8-11-1-4-13(19)5-2-11/h1-7,9,26H,8,10H2,(H,20,25)(H,21,22)(H,23,24)/b6-3+
InChIKeyUHLQBWVVOPAKLB-ZZXKWVIFSA-N
XLogP2.12
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 24989363) is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cnc(NCC(=O)NCc2ccc(F)cc2)c(Cl)c1)NO.
What is the InChIKey of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is UHLQBWVVOPAKLB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H16ClFN4O3/c18-14-7-12(3-6-15(24)23-26)9-21-17(14)22-10-16(25)20-8-11-1-4-13(19)5-2-11/h1-7,9,26H,8,10H2,(H,20,25)(H,21,22)(H,23,24)/b6-3+.
What are the key properties of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 378.79 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-hydroxyprop-2-enamide is sourced from PubChem (CID 24989363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).