N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide

C22H36F2N6O — CID 140623160

IUPACN-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCCC(C#N)C1
InChIInChI=1S/C22H36F2N6O/c1-22(2,3)28-21(27-20(31)14-6-4-5-13(7-14)12-25)26-19-11-18(29-30-19)15-8-16(23)10-17(24)9-15/h13-19,29-30H,4-11H2,1-3H3,(H2,26,27,28,31)
InChIKeyUXROMWBLPWAIRN-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.85
Rot. Bonds3

About N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide (PubChem CID 140623160) has the molecular formula C22H36F2N6O and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
PubChem CID140623160
Molecular FormulaC22H36F2N6O
Molecular Weight438.57 g/mol
Exact Mass438.29
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCCC(C#N)C1
InChIInChI=1S/C22H36F2N6O/c1-22(2,3)28-21(27-20(31)14-6-4-5-13(7-14)12-25)26-19-11-18(29-30-19)15-8-16(23)10-17(24)9-15/h13-19,29-30H,4-11H2,1-3H3,(H2,26,27,28,31)
InChIKeyUXROMWBLPWAIRN-UHFFFAOYSA-N
XLogP2.85
TPSA101.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-cyano-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623055
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
CID 140623251
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 140623194
N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674744
cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide
CID 130284939
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675305
5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674781
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674659
4-chloro-N-[(Z)-N'-[5-(3-chlorocyclohexyl)pyrazolidin-3-yl]-N-(3-chloro-5-fluorocyclohexyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623045

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide (CID 140623160) is N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCCC(C#N)C1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide?
The InChIKey is UXROMWBLPWAIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N6O/c1-22(2,3)28-21(27-20(31)14-6-4-5-13(7-14)12-25)26-19-11-18(29-30-19)15-8-16(23)10-17(24)9-15/h13-19,29-30H,4-11H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 2.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 140623160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).