3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide

C25H22F3N5O — CID 146900187

IUPAC3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
SMILESN#Cc1cccc(C(=O)N/C(Cc2cc(-c3ccc(F)cc3)n[nH]2)=N/C2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H22F3N5O/c26-19-6-4-17(5-7-19)22-13-21(32-33-22)14-23(30-20-8-10-25(27,28)11-9-20)31-24(34)18-3-1-2-16(12-18)15-29/h1-7,12-13,20H,8-11,14H2,(H,32,33)(H,30,31,34)
InChIKeyDGBXOVIVSLKBKE-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.04
Rot. Bonds5

About 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide

3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide (PubChem CID 146900187) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
PubChem CID146900187
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
SMILESN#Cc1cccc(C(=O)N/C(Cc2cc(-c3ccc(F)cc3)n[nH]2)=N/C2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H22F3N5O/c26-19-6-4-17(5-7-19)22-13-21(32-33-22)14-23(30-20-8-10-25(27,28)11-9-20)31-24(34)18-3-1-2-16(12-18)15-29/h1-7,12-13,20H,8-11,14H2,(H,32,33)(H,30,31,34)
InChIKeyDGBXOVIVSLKBKE-UHFFFAOYSA-N
XLogP5.04
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 162300827
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CID 146900828
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-(3-cyanophenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide
CID 56539527
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
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CID 82392813
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide
CID 146899104
3-cyano-N-[[6-fluoro-3-(3-fluorophenyl)-1H-indazol-5-yl]methyl]benzamide
CID 22261045
3-cyano-N-(1-methylcyclobutyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
The IUPAC name of 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide (CID 146900187) is 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide.
What is the SMILES notation for 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
The canonical SMILES for 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide is N#Cc1cccc(C(=O)N/C(Cc2cc(-c3ccc(F)cc3)n[nH]2)=N/C2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
The InChIKey is DGBXOVIVSLKBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c26-19-6-4-17(5-7-19)22-13-21(32-33-22)14-23(30-20-8-10-25(27,28)11-9-20)31-24(34)18-3-1-2-16(12-18)15-29/h1-7,12-13,20H,8-11,14H2,(H,32,33)(H,30,31,34).
What are the key properties of 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide has a molecular weight of 465.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide is sourced from PubChem (CID 146900187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).