N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide

C₂₀H₃₄F₃N₅O — CID 140623011

About N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide

N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide (PubChem CID 140623011) has the molecular formula C₂₀H₃₄F₃N₅O and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide
• PubChem CID: 140623011
• Molecular Formula: C₂₀H₃₄F₃N₅O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.27
• IUPAC Name: N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide
• SMILES: CC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1
• InChI: InChI=1S/C20H34F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29)
• InChIKey: YXUGQLMRXPQSRT-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 77.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide (CID 140623011) is N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1.

What is the InChIKey of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?

The InChIKey is YXUGQLMRXPQSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29).

What are the key properties of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?

N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140623011 — identifiers, structure, computed properties (public domain)

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