N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

C21H36F5N7O — CID 140674765

IUPACN-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCN1CC(C(=O)N/C(=N\CC(C)(C)C)NC2CC(C3CC(F)CC(F)C3)NN2)C(C(F)(F)F)N1
InChIInChI=1S/C21H36F5N7O/c1-20(2,3)10-27-19(29-18(34)14-9-33(4)32-17(14)21(24,25)26)28-16-8-15(30-31-16)11-5-12(22)7-13(23)6-11/h11-17,30-32H,5-10H2,1-4H3,(H2,27,28,29,34)
InChIKeyHBWQHNUPFZQYNW-UHFFFAOYSA-N
MW497.56 g/mol
LogP1.76
Rot. Bonds4

About N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (PubChem CID 140674765) has the molecular formula C21H36F5N7O and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
PubChem CID140674765
Molecular FormulaC21H36F5N7O
Molecular Weight497.56 g/mol
Exact Mass497.29
IUPAC NameN-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCN1CC(C(=O)N/C(=N\CC(C)(C)C)NC2CC(C3CC(F)CC(F)C3)NN2)C(C(F)(F)F)N1
InChIInChI=1S/C21H36F5N7O/c1-20(2,3)10-27-19(29-18(34)14-9-33(4)32-17(14)21(24,25)26)28-16-8-15(30-31-16)11-5-12(22)7-13(23)6-11/h11-17,30-32H,5-10H2,1-4H3,(H2,27,28,29,34)
InChIKeyHBWQHNUPFZQYNW-UHFFFAOYSA-N
XLogP1.76
TPSA92.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
CID 123534648
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623011
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide
CID 140623018
N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide
CID 140623026
N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623032
N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623054
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623057
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623059
3,4-difluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623079
N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623086
N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623089
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623090

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The IUPAC name of N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (CID 140674765) is N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.
What is the SMILES notation for N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The canonical SMILES for N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is CN1CC(C(=O)N/C(=N\CC(C)(C)C)NC2CC(C3CC(F)CC(F)C3)NN2)C(C(F)(F)F)N1.
What is the InChIKey of N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The InChIKey is HBWQHNUPFZQYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F5N7O/c1-20(2,3)10-27-19(29-18(34)14-9-33(4)32-17(14)21(24,25)26)28-16-8-15(30-31-16)11-5-12(22)7-13(23)6-11/h11-17,30-32H,5-10H2,1-4H3,(H2,27,28,29,34).
What are the key properties of N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 1.76, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is sourced from PubChem (CID 140674765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).