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

C20H35F2N5O2 — CID 140623221

IUPAC4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESC[C@@H](CO)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1
InChIInChI=1S/C20H35F2N5O2/c1-12(11-28)23-20(25-19(29)14-4-8-16(22)9-5-14)24-18-10-17(26-27-18)13-2-6-15(21)7-3-13/h12-18,26-28H,2-11H2,1H3,(H2,23,24,25,29)/t12-,13?,14?,15?,16?,17?,18?/m0/s1
InChIKeyHELCLKRAHCVIBQ-TVUBYMNNSA-N
MW415.53 g/mol
LogP1.68
Rot. Bonds5

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

4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623221) has the molecular formula C20H35F2N5O2 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623221
Molecular FormulaC20H35F2N5O2
Molecular Weight415.53 g/mol
Exact Mass415.28
IUPAC Name4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESC[C@@H](CO)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1
InChIInChI=1S/C20H35F2N5O2/c1-12(11-28)23-20(25-19(29)14-4-8-16(22)9-5-14)24-18-10-17(26-27-18)13-2-6-15(21)7-3-13/h12-18,26-28H,2-11H2,1H3,(H2,23,24,25,29)/t12-,13?,14?,15?,16?,17?,18?/m0/s1
InChIKeyHELCLKRAHCVIBQ-TVUBYMNNSA-N
XLogP1.68
TPSA97.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-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

CID 140623006
CID 140623006
CID 140623008
CID 140623008
CID 140623009
CID 140623009
CID 140623011
CID 140623011
CID 140623029
CID 140623029
CID 140623032
CID 140623032
CID 140623033
CID 140623033
CID 140623034
CID 140623034
CID 140623041
CID 140623041
CID 140623049
CID 140623049
CID 140623057
CID 140623057
CID 140623059
CID 140623059

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140623221) is 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide is C[C@@H](CO)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1.
What is the InChIKey of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is HELCLKRAHCVIBQ-TVUBYMNNSA-N. The full InChI is InChI=1S/C20H35F2N5O2/c1-12(11-28)23-20(25-19(29)14-4-8-16(22)9-5-14)24-18-10-17(26-27-18)13-2-6-15(21)7-3-13/h12-18,26-28H,2-11H2,1H3,(H2,23,24,25,29)/t12-,13?,14?,15?,16?,17?,18?/m0/s1.
What are the key properties of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide?
4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 1.68, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).