dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C26H25FN4O4 — CID 168644050

IUPACdimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2N2CCCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H25FN4O4/c1-34-25(32)22-21(16-8-4-3-5-9-16)18(15-28)24(29)31(23(22)26(33)35-2)20-14-17(27)10-11-19(20)30-12-6-7-13-30/h3-5,8-11,14,21H,6-7,12-13,29H2,1-2H3
InChIKeyCUXHXQWJSRTYIW-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.32
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644050) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644050
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Namedimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2N2CCCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H25FN4O4/c1-34-25(32)22-21(16-8-4-3-5-9-16)18(15-28)24(29)31(23(22)26(33)35-2)20-14-17(27)10-11-19(20)30-12-6-7-13-30/h3-5,8-11,14,21H,6-7,12-13,29H2,1-2H3
InChIKeyCUXHXQWJSRTYIW-UHFFFAOYSA-N
XLogP3.32
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643648
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643567
dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643499
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643570
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644114
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644533
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
CID 168643929

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644050) is dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2N2CCCC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is CUXHXQWJSRTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-34-25(32)22-21(16-8-4-3-5-9-16)18(15-28)24(29)31(23(22)26(33)35-2)20-14-17(27)10-11-19(20)30-12-6-7-13-30/h3-5,8-11,14,21H,6-7,12-13,29H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 476.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).