2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide

C21H36F3N5O2 — CID 140623212

IUPAC2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCOC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1F
InChIInChI=1S/C21H36F3N5O2/c1-12(11-31-2)25-21(27-20(30)16-8-7-15(23)9-17(16)24)26-19-10-18(28-29-19)13-3-5-14(22)6-4-13/h12-19,28-29H,3-11H2,1-2H3,(H2,25,26,27,30)/t12-,13?,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyAJIFAYUBPTUYBF-MCOFKJFASA-N
MW447.55 g/mol
LogP2.28
Rot. Bonds6

About 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide

2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623212) has the molecular formula C21H36F3N5O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623212
Molecular FormulaC21H36F3N5O2
Molecular Weight447.55 g/mol
Exact Mass447.28
IUPAC Name2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCOC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1F
InChIInChI=1S/C21H36F3N5O2/c1-12(11-31-2)25-21(27-20(30)16-8-7-15(23)9-17(16)24)26-19-10-18(28-29-19)13-3-5-14(22)6-4-13/h12-19,28-29H,3-11H2,1-2H3,(H2,25,26,27,30)/t12-,13?,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyAJIFAYUBPTUYBF-MCOFKJFASA-N
XLogP2.28
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.28
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'}

Analyze 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623252
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
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-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
CID 140623257
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-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
CID 140623251
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-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 140623194

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140623212) is 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide is COC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1F.
What is the InChIKey of 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is AJIFAYUBPTUYBF-MCOFKJFASA-N. The full InChI is InChI=1S/C21H36F3N5O2/c1-12(11-31-2)25-21(27-20(30)16-8-7-15(23)9-17(16)24)26-19-10-18(28-29-19)13-3-5-14(22)6-4-13/h12-19,28-29H,3-11H2,1-2H3,(H2,25,26,27,30)/t12-,13?,14?,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).