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

C32H24F3N5O4 — CID 168645785

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C32H24F3N5O4/c1-43-30(41)27-26(20-9-5-3-6-10-20)23(18-36)29(37)39(28(27)31(42)44-2)21-15-13-19(14-16-21)24-17-25(32(33,34)35)38-40(24)22-11-7-4-8-12-22/h3-17,26H,37H2,1-2H3
InChIKeyKVMYWUIVACBHIL-UHFFFAOYSA-N
MW599.57 g/mol
LogP5.46
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645785) has the molecular formula C32H24F3N5O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168645785
Molecular FormulaC32H24F3N5O4
Molecular Weight599.57 g/mol
Exact Mass599.18
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C32H24F3N5O4/c1-43-30(41)27-26(20-9-5-3-6-10-20)23(18-36)29(37)39(28(27)31(42)44-2)21-15-13-19(14-16-21)24-17-25(32(33,34)35)38-40(24)22-11-7-4-8-12-22/h3-17,26H,37H2,1-2H3
InChIKeyKVMYWUIVACBHIL-UHFFFAOYSA-N
XLogP5.46
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645028
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-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644235
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168645785) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KVMYWUIVACBHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5O4/c1-43-30(41)27-26(20-9-5-3-6-10-20)23(18-36)29(37)39(28(27)31(42)44-2)21-15-13-19(14-16-21)24-17-25(32(33,34)35)38-40(24)22-11-7-4-8-12-22/h3-17,26H,37H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 599.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).