3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide

C24H25F2N5O — CID 57383077

IUPAC3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
SMILESCC1CCC(/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C24H25F2N5O/c1-15-5-11-20(12-6-15)27-24(29-23(32)17-3-2-4-19(26)13-17)28-22-14-21(30-31-22)16-7-9-18(25)10-8-16/h2-4,7-10,13-15,20H,5-6,11-12H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyYOAQFZQQYSNGCO-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.13
Rot. Bonds4

About 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide

3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide (PubChem CID 57383077) has the molecular formula C24H25F2N5O and a molecular weight of 437.49 g/mol. Its IUPAC name is 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
PubChem CID57383077
Molecular FormulaC24H25F2N5O
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
SMILESCC1CCC(/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C24H25F2N5O/c1-15-5-11-20(12-6-15)27-24(29-23(32)17-3-2-4-19(26)13-17)28-22-14-21(30-31-22)16-7-9-18(25)10-8-16/h2-4,7-10,13-15,20H,5-6,11-12H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyYOAQFZQQYSNGCO-UHFFFAOYSA-N
XLogP5.13
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 123535289
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 162300827
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
CID 123659398
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide?
The IUPAC name of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide (CID 57383077) is 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide is CC1CCC(/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(-c3ccc(F)cc3)[nH]n2)CC1.
What is the InChIKey of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide?
The InChIKey is YOAQFZQQYSNGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O/c1-15-5-11-20(12-6-15)27-24(29-23(32)17-3-2-4-19(26)13-17)28-22-14-21(30-31-22)16-7-9-18(25)10-8-16/h2-4,7-10,13-15,20H,5-6,11-12H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide?
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide has a molecular weight of 437.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide is sourced from PubChem (CID 57383077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).