3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide

C21H36F3N5O — CID 140623009

IUPAC3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CCC(C)C(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C21H36F3N5O/c1-11(2)25-21(27-20(30)14-6-7-15(22)17(24)9-14)26-19-10-18(28-29-19)13-5-4-12(3)16(23)8-13/h11-19,28-29H,4-10H2,1-3H3,(H2,25,26,27,30)
InChIKeyAESASZVBLFFFAE-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.90
Rot. Bonds4

About 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide

3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623009) has the molecular formula C21H36F3N5O and a molecular weight of 431.55 g/mol. Its IUPAC name is 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623009
Molecular FormulaC21H36F3N5O
Molecular Weight431.55 g/mol
Exact Mass431.29
IUPAC Name3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CCC(C)C(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C21H36F3N5O/c1-11(2)25-21(27-20(30)14-6-7-15(22)17(24)9-14)26-19-10-18(28-29-19)13-5-4-12(3)16(23)8-13/h11-19,28-29H,4-10H2,1-3H3,(H2,25,26,27,30)
InChIKeyAESASZVBLFFFAE-UHFFFAOYSA-N
XLogP2.90
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide (CID 140623009) is 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C2CCC(C)C(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is AESASZVBLFFFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N5O/c1-11(2)25-21(27-20(30)14-6-7-15(22)17(24)9-14)26-19-10-18(28-29-19)13-5-4-12(3)16(23)8-13/h11-19,28-29H,4-10H2,1-3H3,(H2,25,26,27,30).
What are the key properties of 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide?
3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 431.55 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).