4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide

C22H21F3N4O3S — CID 172509000

IUPAC4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
SMILESCOc1cc(C#N)ccc1C1C(C(N)=O)=C(C)Nc2c(C)cnc(OCCSC(F)(F)F)c21
InChIInChI=1S/C22H21F3N4O3S/c1-11-10-28-21(32-6-7-33-22(23,24)25)18-17(16(20(27)30)12(2)29-19(11)18)14-5-4-13(9-26)8-15(14)31-3/h4-5,8,10,17,29H,6-7H2,1-3H3,(H2,27,30)
InChIKeyXVNPEIKXZCUOBW-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.22
Rot. Bonds7

About 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide

4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide (PubChem CID 172509000) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
PubChem CID172509000
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
SMILESCOc1cc(C#N)ccc1C1C(C(N)=O)=C(C)Nc2c(C)cnc(OCCSC(F)(F)F)c21
InChIInChI=1S/C22H21F3N4O3S/c1-11-10-28-21(32-6-7-33-22(23,24)25)18-17(16(20(27)30)12(2)29-19(11)18)14-5-4-13(9-26)8-15(14)31-3/h4-5,8,10,17,29H,6-7H2,1-3H3,(H2,27,30)
InChIKeyXVNPEIKXZCUOBW-UHFFFAOYSA-N
XLogP4.22
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide 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 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The IUPAC name of 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide (CID 172509000) is 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide is COc1cc(C#N)ccc1C1C(C(N)=O)=C(C)Nc2c(C)cnc(OCCSC(F)(F)F)c21.
What is the InChIKey of 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The InChIKey is XVNPEIKXZCUOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-11-10-28-21(32-6-7-33-22(23,24)25)18-17(16(20(27)30)12(2)29-19(11)18)14-5-4-13(9-26)8-15(14)31-3/h4-5,8,10,17,29H,6-7H2,1-3H3,(H2,27,30).
What are the key properties of 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 172509000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).