2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile

C20H16F3N9 — CID 164863014

IUPAC2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile
SMILES[H]/N=C/C=N\Nc1ncc(NC(=C)c2cnn(Cc3cccnc3)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C20H16F3N9/c1-13(30-16-7-15(8-25)19(27-10-16)31-28-6-4-24)17-11-29-32(18(17)20(21,22)23)12-14-3-2-5-26-9-14/h2-7,9-11,24,30H,1,12H2,(H,27,31)/b24-4+,28-6-
InChIKeyXURNSZGTFVIHNT-SMLMSOLYSA-N
MW439.41 g/mol
LogP3.74
Rot. Bonds8

About 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile

2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile (PubChem CID 164863014) has the molecular formula C20H16F3N9 and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile
PubChem CID164863014
Molecular FormulaC20H16F3N9
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Name2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile
SMILES[H]/N=C/C=N\Nc1ncc(NC(=C)c2cnn(Cc3cccnc3)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C20H16F3N9/c1-13(30-16-7-15(8-25)19(27-10-16)31-28-6-4-24)17-11-29-32(18(17)20(21,22)23)12-14-3-2-5-26-9-14/h2-7,9-11,24,30H,1,12H2,(H,27,31)/b24-4+,28-6-
InChIKeyXURNSZGTFVIHNT-SMLMSOLYSA-N
XLogP3.74
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 164863015
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 164863083
5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 146476014
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610153
1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285264
N-(5-cyano-6-cyclopropyl-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175593789
1-(pyridin-3-ylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-b]pyridine
CID 155389439
3-(pyridin-3-ylmethyl)-1,3,4-thiadiazol-2-imine
CID 19361574
ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile
CID 153355662
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305
2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-hydroxyethylamino)phenyl]benzamide
CID 167302310
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285151

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile (CID 164863014) is 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile is [H]/N=C/C=N\Nc1ncc(NC(=C)c2cnn(Cc3cccnc3)c2C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile?
The InChIKey is XURNSZGTFVIHNT-SMLMSOLYSA-N. The full InChI is InChI=1S/C20H16F3N9/c1-13(30-16-7-15(8-25)19(27-10-16)31-28-6-4-24)17-11-29-32(18(17)20(21,22)23)12-14-3-2-5-26-9-14/h2-7,9-11,24,30H,1,12H2,(H,27,31)/b24-4+,28-6-.
What are the key properties of 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile?
2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile has a molecular weight of 439.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164863014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).