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

C17H12F3N5 — CID 51349315

IUPAC2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C(F)(F)F)N1
InChIInChI=1S/C17H12F3N5/c1-8-12(6-21)15(13(7-22)16(23-8)17(18,19)20)10-3-4-14-11(5-10)9(2)24-25-14/h3-5,15,23H,1-2H3,(H,24,25)
InChIKeyHWKMGVPKZQVMJQ-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.70
Rot. Bonds1

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

2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 51349315) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID51349315
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C(F)(F)F)N1
InChIInChI=1S/C17H12F3N5/c1-8-12(6-21)15(13(7-22)16(23-8)17(18,19)20)10-3-4-14-11(5-10)9(2)24-25-14/h3-5,15,23H,1-2H3,(H,24,25)
InChIKeyHWKMGVPKZQVMJQ-UHFFFAOYSA-N
XLogP3.70
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 51349315) is 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C(F)(F)F)N1.
What is the InChIKey of 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is HWKMGVPKZQVMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5/c1-8-12(6-21)15(13(7-22)16(23-8)17(18,19)20)10-3-4-14-11(5-10)9(2)24-25-14/h3-5,15,23H,1-2H3,(H,24,25).
What are the key properties of 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 343.31 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 51349315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).