N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C22H38F3N5O — CID 140623213

IUPACN-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCC(C)N/C(=N\C1CC(C2CCC(C)C(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C22H38F3N5O/c1-4-13(3)26-22(28-21(31)15-7-8-16(23)18(25)10-15)27-20-11-19(29-30-20)14-6-5-12(2)17(24)9-14/h12-20,29-30H,4-11H2,1-3H3,(H2,26,27,28,31)
InChIKeyVVBNQWKUMYJANI-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.29
Rot. Bonds5

About N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623213) has the molecular formula C22H38F3N5O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623213
Molecular FormulaC22H38F3N5O
Molecular Weight445.57 g/mol
Exact Mass445.30
IUPAC NameN-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCC(C)N/C(=N\C1CC(C2CCC(C)C(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C22H38F3N5O/c1-4-13(3)26-22(28-21(31)15-7-8-16(23)18(25)10-15)27-20-11-19(29-30-20)14-6-5-12(2)17(24)9-14/h12-20,29-30H,4-11H2,1-3H3,(H2,26,27,28,31)
InChIKeyVVBNQWKUMYJANI-UHFFFAOYSA-N
XLogP3.29
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-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

N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
CID 140623257
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
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
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-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623252
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623302
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193
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
4-chloro-N-[(Z)-N'-[5-(3-chlorocyclohexyl)pyrazolidin-3-yl]-N-(3-chloro-5-fluorocyclohexyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623045
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'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675305

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623213) is N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CCC(C)N/C(=N\C1CC(C2CCC(C)C(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is VVBNQWKUMYJANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F3N5O/c1-4-13(3)26-22(28-21(31)15-7-8-16(23)18(25)10-15)27-20-11-19(29-30-20)14-6-5-12(2)17(24)9-14/h12-20,29-30H,4-11H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).