N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H14F4N8O — CID 164863015

IUPACN-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)c2cnn(Cc3cccc(F)c3)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C20H14F4N8O/c21-14-3-1-2-12(6-14)11-32-17(20(22,23)24)16(10-29-32)19(33)30-15-7-13(8-26)18(27-9-15)31-28-5-4-25/h1-7,9-10,25H,11H2,(H,27,31)(H,30,33)/b25-4+,28-5-
InChIKeyMMGFDXAQTUOMHN-TZXKBVJYSA-N
MW458.38 g/mol
LogP3.66
Rot. Bonds7

About N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164863015) has the molecular formula C20H14F4N8O and a molecular weight of 458.38 g/mol. Its IUPAC name is N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164863015
Molecular FormulaC20H14F4N8O
Molecular Weight458.38 g/mol
Exact Mass458.12
IUPAC NameN-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)c2cnn(Cc3cccc(F)c3)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C20H14F4N8O/c21-14-3-1-2-12(6-14)11-32-17(20(22,23)24)16(10-29-32)19(33)30-15-7-13(8-26)18(27-9-15)31-28-5-4-25/h1-7,9-10,25H,11H2,(H,27,31)(H,30,33)/b25-4+,28-5-
InChIKeyMMGFDXAQTUOMHN-TZXKBVJYSA-N
XLogP3.66
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-[1-[1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]ethenylamino]pyridine-3-carbonitrile
CID 164863014
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 164863083
1-(2-cyano-4-fluorophenyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285366
4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
CID 66438838
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285151
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
4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide
CID 167302619
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169811
N-(5-cyano-6-cyclopropyl-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175593789
1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285264
1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 142388030
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610153

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 164863015) is N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is [H]/N=C/C=N\Nc1ncc(NC(=O)c2cnn(Cc3cccc(F)c3)c2C(F)(F)F)cc1C#N.
What is the InChIKey of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MMGFDXAQTUOMHN-TZXKBVJYSA-N. The full InChI is InChI=1S/C20H14F4N8O/c21-14-3-1-2-12(6-14)11-32-17(20(22,23)24)16(10-29-32)19(33)30-15-7-13(8-26)18(27-9-15)31-28-5-4-25/h1-7,9-10,25H,11H2,(H,27,31)(H,30,33)/b25-4+,28-5-.
What are the key properties of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 458.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164863015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).