dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C27H24FN5O7 — CID 168645116

IUPACdimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc([N+](=O)[O-])c(F)cc2NC(C)=CC(C)=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H24FN5O7/c1-14(10-15(2)34)31-19-11-18(28)20(33(37)38)12-21(19)32-24(27(36)40-4)23(26(35)39-3)22(17(13-29)25(32)30)16-8-6-5-7-9-16/h5-12,22,31H,30H2,1-4H3
InChIKeyJHJRAQRCLYISAW-UHFFFAOYSA-N
MW549.52 g/mol
LogP3.54
Rot. Bonds8

About dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645116) has the molecular formula C27H24FN5O7 and a molecular weight of 549.52 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645116
Molecular FormulaC27H24FN5O7
Molecular Weight549.52 g/mol
Exact Mass549.17
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc([N+](=O)[O-])c(F)cc2NC(C)=CC(C)=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H24FN5O7/c1-14(10-15(2)34)31-19-11-18(28)20(33(37)38)12-21(19)32-24(27(36)40-4)23(26(35)39-3)22(17(13-29)25(32)30)16-8-6-5-7-9-16/h5-12,22,31H,30H2,1-4H3
InChIKeyJHJRAQRCLYISAW-UHFFFAOYSA-N
XLogP3.54
TPSA177.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
CID 168641304
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-5-cyano-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644832
dimethyl 6-amino-1-(5-carbamoyl-2-methyl-3-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642925
dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642197
dimethyl 6-amino-5-cyano-1-(5-ethoxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641484
dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643018
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584
dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642166
dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644204

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645116) is dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc([N+](=O)[O-])c(F)cc2NC(C)=CC(C)=O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is JHJRAQRCLYISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O7/c1-14(10-15(2)34)31-19-11-18(28)20(33(37)38)12-21(19)32-24(27(36)40-4)23(26(35)39-3)22(17(13-29)25(32)30)16-8-6-5-7-9-16/h5-12,22,31H,30H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 549.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).