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

C29H22F3N3O7S — CID 168644700

IUPACdimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2Oc2ccsc2C(=O)OC)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H22F3N3O7S/c1-39-26(36)22-21(15-7-5-4-6-8-15)17(14-33)25(34)35(23(22)27(37)40-2)18-13-16(29(30,31)32)9-10-19(18)42-20-11-12-43-24(20)28(38)41-3/h4-13,21H,34H2,1-3H3
InChIKeyULUFHWNETWXCPG-UHFFFAOYSA-N
MW613.57 g/mol
LogP5.24
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644700) has the molecular formula C29H22F3N3O7S and a molecular weight of 613.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644700
Molecular FormulaC29H22F3N3O7S
Molecular Weight613.57 g/mol
Exact Mass613.11
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2Oc2ccsc2C(=O)OC)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H22F3N3O7S/c1-39-26(36)22-21(15-7-5-4-6-8-15)17(14-33)25(34)35(23(22)27(37)40-2)18-13-16(29(30,31)32)9-10-19(18)42-20-11-12-43-24(20)28(38)41-3/h4-13,21H,34H2,1-3H3
InChIKeyULUFHWNETWXCPG-UHFFFAOYSA-N
XLogP5.24
TPSA141.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644700) is dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2Oc2ccsc2C(=O)OC)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ULUFHWNETWXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O7S/c1-39-26(36)22-21(15-7-5-4-6-8-15)17(14-33)25(34)35(23(22)27(37)40-2)18-13-16(29(30,31)32)9-10-19(18)42-20-11-12-43-24(20)28(38)41-3/h4-13,21H,34H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 613.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).