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

C20H15F6N5 — CID 51347602

IUPAC4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCc1[nH]nc2ccc(C3C(C#N)=C(CCCC(F)(F)F)NC(C(F)(F)F)=C3C#N)cc12
InChIInChI=1S/C20H15F6N5/c1-10-12-7-11(4-5-16(12)31-30-10)17-13(8-27)15(3-2-6-19(21,22)23)29-18(14(17)9-28)20(24,25)26/h4-5,7,17,29H,2-3,6H2,1H3,(H,30,31)
InChIKeyVSJMPTNGKJIHRT-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.41
Rot. Bonds4

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

4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 51347602) has the molecular formula C20H15F6N5 and a molecular weight of 439.36 g/mol. Its IUPAC name is 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID51347602
Molecular FormulaC20H15F6N5
Molecular Weight439.36 g/mol
Exact Mass439.12
IUPAC Name4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCc1[nH]nc2ccc(C3C(C#N)=C(CCCC(F)(F)F)NC(C(F)(F)F)=C3C#N)cc12
InChIInChI=1S/C20H15F6N5/c1-10-12-7-11(4-5-16(12)31-30-10)17-13(8-27)15(3-2-6-19(21,22)23)29-18(14(17)9-28)20(24,25)26/h4-5,7,17,29H,2-3,6H2,1H3,(H,30,31)
InChIKeyVSJMPTNGKJIHRT-UHFFFAOYSA-N
XLogP5.41
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53241655
2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53241434
6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
CID 123755619
1,2-dimethyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3,5-dicarbonitrile
CID 67085038
(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile
CID 169488387
2-(4-methoxyphenyl)-6-methyl-4-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 67237165
4-(3-methyl-2H-indazol-5-yl)-5-oxo-2-[4-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carbonitrile
CID 66725367
potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide
CID 162127690
4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
CID 123241624
2-(difluoromethyl)-6-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 123362066
2-methyl-4-(3-methyl-2H-indazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 167805077
2,6-dimethyl-4-(3-phenyl-1H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 141206258

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 51347602) is 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is Cc1[nH]nc2ccc(C3C(C#N)=C(CCCC(F)(F)F)NC(C(F)(F)F)=C3C#N)cc12.
What is the InChIKey of 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is VSJMPTNGKJIHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5/c1-10-12-7-11(4-5-16(12)31-30-10)17-13(8-27)15(3-2-6-19(21,22)23)29-18(14(17)9-28)20(24,25)26/h4-5,7,17,29H,2-3,6H2,1H3,(H,30,31).
What are the key properties of 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 439.36 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 51347602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).