[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate

C20H16FN3O4 — CID 177316676

IUPAC[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2cc(-c3ccc(F)cc3)cnc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16FN3O4/c1-13(25)28-12-14-2-8-18(9-3-14)23-19-10-16(11-22-20(19)24(26)27)15-4-6-17(21)7-5-15/h2-11,23H,12H2,1H3
InChIKeyPEXRSMNDPGAQGO-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.60
Rot. Bonds6

About [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate

[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate (PubChem CID 177316676) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate
PubChem CID177316676
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2cc(-c3ccc(F)cc3)cnc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16FN3O4/c1-13(25)28-12-14-2-8-18(9-3-14)23-19-10-16(11-22-20(19)24(26)27)15-4-6-17(21)7-5-15/h2-11,23H,12H2,1H3
InChIKeyPEXRSMNDPGAQGO-UHFFFAOYSA-N
XLogP4.60
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[(3-nitropyridin-2-yl)amino]benzoate
CID 3097921
4-(5-Nitro-pyridin-2-ylamino)-benzoic acid ethyl ester
CID 2842439
4-(5-Nitro-pyridin-2-ylamino)-benzoic acid butyl ester
CID 2842440
2-[4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]phenylamino]-5-nitropyridine
CID 162625233
(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 10188733
Methyl 3,3'-difluoro-4'-{[(5-nitropyridin-2-yl)amino]methyl}biphenyl-2-carboxylate
CID 11625453
[(2-Amino-4-pyridinyl)-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl] acetate
CID 59852855
(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate
CID 69492952
Methyl 2',3-difluoro-4'-{[(4-methyl-3-nitropyridin-2-yl)amino]-methyl}-1,1'-biphenyl-2-carboxylate
CID 69913174
[(4-Amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate
CID 88972614
(4-Nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 141044297
Tert-butyl 3-fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoate
CID 144826965

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate (CID 177316676) is [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(Nc2cc(-c3ccc(F)cc3)cnc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate?
The InChIKey is PEXRSMNDPGAQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-13(25)28-12-14-2-8-18(9-3-14)23-19-10-16(11-22-20(19)24(26)27)15-4-6-17(21)7-5-15/h2-11,23H,12H2,1H3.
What are the key properties of [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate?
[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate has a molecular weight of 381.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 177316676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).