N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide

C22H26F3N5O — CID 118375761

IUPACN-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)NC1CC(c2ccc(F)cc2)NN1
InChIInChI=1S/C22H26F3N5O/c1-22(2,3)12-26-21(28-20(31)14-6-9-16(24)17(25)10-14)27-19-11-18(29-30-19)13-4-7-15(23)8-5-13/h4-10,18-19,29-30H,11-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyUYNKADDWQDQGKF-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.39
Rot. Bonds4

About N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118375761) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118375761
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC NameN-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)NC1CC(c2ccc(F)cc2)NN1
InChIInChI=1S/C22H26F3N5O/c1-22(2,3)12-26-21(28-20(31)14-6-9-16(24)17(25)10-14)27-19-11-18(29-30-19)13-4-7-15(23)8-5-13/h4-10,18-19,29-30H,11-12H2,1-3H3,(H2,26,27,28,31)
InChIKeyUYNKADDWQDQGKF-UHFFFAOYSA-N
XLogP3.39
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.39
H-Bond Donors ≤ 54
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'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
CID 118375562
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118375712
3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 118375704
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
CID 123419908
4-fluoro-N-[N'-[(3-methylcyclopentyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 130434788
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
CID 118375785
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
CID 123521278
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-3,4-dimethoxybenzamide
CID 133239194

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 118375761) is N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)NC1CC(c2ccc(F)cc2)NN1.
What is the InChIKey of N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is UYNKADDWQDQGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-22(2,3)12-26-21(28-20(31)14-6-9-16(24)17(25)10-14)27-19-11-18(29-30-19)13-4-7-15(23)8-5-13/h4-10,18-19,29-30H,11-12H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 433.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118375761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).