2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

C23H16F3N5O — CID 53241434

IUPAC2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1ccc(C2=C(C#N)C(c3ccc4n[nH]c(C)c4c3)C(C#N)=C(C(F)(F)F)N2)cc1
InChIInChI=1S/C23H16F3N5O/c1-12-16-9-14(5-8-19(16)31-30-12)20-17(10-27)21(13-3-6-15(32-2)7-4-13)29-22(18(20)11-28)23(24,25)26/h3-9,20,29H,1-2H3,(H,30,31)
InChIKeySCPISOYSCOYLDR-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.84
Rot. Bonds3

About 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 53241434) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID53241434
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1ccc(C2=C(C#N)C(c3ccc4n[nH]c(C)c4c3)C(C#N)=C(C(F)(F)F)N2)cc1
InChIInChI=1S/C23H16F3N5O/c1-12-16-9-14(5-8-19(16)31-30-12)20-17(10-27)21(13-3-6-15(32-2)7-4-13)29-22(18(20)11-28)23(24,25)26/h3-9,20,29H,1-2H3,(H,30,31)
InChIKeySCPISOYSCOYLDR-UHFFFAOYSA-N
XLogP4.84
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 53241434) is 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is COc1ccc(C2=C(C#N)C(c3ccc4n[nH]c(C)c4c3)C(C#N)=C(C(F)(F)F)N2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is SCPISOYSCOYLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-12-16-9-14(5-8-19(16)31-30-12)20-17(10-27)21(13-3-6-15(32-2)7-4-13)29-22(18(20)11-28)23(24,25)26/h3-9,20,29H,1-2H3,(H,30,31).
What are the key properties of 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 435.41 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 53241434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).