(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile

C17H12F3N5 — CID 169488387

IUPAC(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](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/h3-5,15,22H,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyQOHRCDOYSFUJAJ-OAHLLOKOSA-N
MW343.31 g/mol
LogP3.94
Rot. Bonds1

About (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile

(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile (PubChem CID 169488387) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile
PubChem CID169488387
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](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/h3-5,15,22H,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyQOHRCDOYSFUJAJ-OAHLLOKOSA-N
XLogP3.94
TPSA88.68 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 ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide
CID 162127690
1,2-dimethyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3,5-dicarbonitrile
CID 67085038
(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53241655
4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51347602
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
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
2-(4-methoxyphenyl)-6-methyl-4-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 67237165
2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 91470733
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
ethane;3-methyl-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile
CID 145441048

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile?
The IUPAC name of (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile (CID 169488387) is (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccc3n[nH]c(C)c3c2)C(=C=N)C(C(F)(F)F)=N1.
What is the InChIKey of (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile?
The InChIKey is QOHRCDOYSFUJAJ-OAHLLOKOSA-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/h3-5,15,22H,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile?
(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 169488387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).