dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate

C24H18F3N5O4 — CID 168645376

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3[nH]c(C(F)(F)F)nc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H18F3N5O4/c1-35-21(33)17-16(12-7-4-3-5-8-12)13(11-28)20(29)32(19(17)22(34)36-2)15-10-6-9-14-18(15)31-23(30-14)24(25,26)27/h3-10,16H,29H2,1-2H3,(H,30,31)
InChIKeyCYAZTOAMGYMYOU-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.48
Rot. Bonds4

About dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645376) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168645376
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3[nH]c(C(F)(F)F)nc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H18F3N5O4/c1-35-21(33)17-16(12-7-4-3-5-8-12)13(11-28)20(29)32(19(17)22(34)36-2)15-10-6-9-14-18(15)31-23(30-14)24(25,26)27/h3-10,16H,29H2,1-2H3,(H,30,31)
InChIKeyCYAZTOAMGYMYOU-UHFFFAOYSA-N
XLogP3.48
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-[4-(trifluoromethoxy)phenyl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168644330
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532
dimethyl 6-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643116
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-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate (CID 168645376) is dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3[nH]c(C(F)(F)F)nc23)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is CYAZTOAMGYMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-35-21(33)17-16(12-7-4-3-5-8-12)13(11-28)20(29)32(19(17)22(34)36-2)15-10-6-9-14-18(15)31-23(30-14)24(25,26)27/h3-10,16H,29H2,1-2H3,(H,30,31).
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 497.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).