N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide

C22H39F2N5O2 — CID 140623336

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C(F)C1
InChIInChI=1S/C22H39F2N5O2/c1-22(2,3)27-21(26-20(30)16-10-9-15(31-4)11-17(16)24)25-19-12-18(28-29-19)13-5-7-14(23)8-6-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyYSHUXZAGKRMUBX-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.72
Rot. Bonds4

About N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide (PubChem CID 140623336) has the molecular formula C22H39F2N5O2 and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
PubChem CID140623336
Molecular FormulaC22H39F2N5O2
Molecular Weight443.58 g/mol
Exact Mass443.31
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C(F)C1
InChIInChI=1S/C22H39F2N5O2/c1-22(2,3)27-21(26-20(30)16-10-9-15(31-4)11-17(16)24)25-19-12-18(28-29-19)13-5-7-14(23)8-6-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyYSHUXZAGKRMUBX-UHFFFAOYSA-N
XLogP2.72
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.72
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

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
2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623212
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674659
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-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674744
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674781
5-tert-butyl-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674733
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
3-cyano-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623055
N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623252

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide (CID 140623336) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C(F)C1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide?
The InChIKey is YSHUXZAGKRMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2N5O2/c1-22(2,3)27-21(26-20(30)16-10-9-15(31-4)11-17(16)24)25-19-12-18(28-29-19)13-5-7-14(23)8-6-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 2.72, 4 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-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 140623336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).