N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide

C22H38F3N5O2 — CID 140623252

IUPACN-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
SMILESCCOC[C@H](C)N/C(=N/C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1
InChIInChI=1S/C22H38F3N5O2/c1-3-32-12-13(2)26-22(28-21(31)14-4-6-16(23)7-5-14)27-20-11-19(29-30-20)15-8-17(24)10-18(25)9-15/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31)/t13-,14?,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyXBOLPTPHAQLXMC-ZKPSGEDESA-N
MW461.57 g/mol
LogP2.67
Rot. Bonds7

About N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide

N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide (PubChem CID 140623252) has the molecular formula C22H38F3N5O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
PubChem CID140623252
Molecular FormulaC22H38F3N5O2
Molecular Weight461.57 g/mol
Exact Mass461.30
IUPAC NameN-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
SMILESCCOC[C@H](C)N/C(=N/C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1
InChIInChI=1S/C22H38F3N5O2/c1-3-32-12-13(2)26-22(28-21(31)14-4-6-16(23)7-5-14)27-20-11-19(29-30-20)15-8-17(24)10-18(25)9-15/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31)/t13-,14?,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyXBOLPTPHAQLXMC-ZKPSGEDESA-N
XLogP2.67
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.67
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

4-chloro-N-[(Z)-N-[(2S)-1-ethoxypropan-2-yl]-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623270
4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623220
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
CID 140623257
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-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623213
3-cyano-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623055
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
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-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide (CID 140623252) is N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide is CCOC[C@H](C)N/C(=N/C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1.
What is the InChIKey of N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The InChIKey is XBOLPTPHAQLXMC-ZKPSGEDESA-N. The full InChI is InChI=1S/C22H38F3N5O2/c1-3-32-12-13(2)26-22(28-21(31)14-4-6-16(23)7-5-14)27-20-11-19(29-30-20)15-8-17(24)10-18(25)9-15/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31)/t13-,14?,15?,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).