N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide

C21H39FN6O2 — CID 140623202

IUPACN-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N\CC(C)C)NC2CC(C3CCC(F)CC3)NN2)CN1
InChIInChI=1S/C21H39FN6O2/c1-13(2)11-24-21(26-20(29)15-6-9-19(30-3)23-12-15)25-18-10-17(27-28-18)14-4-7-16(22)8-5-14/h13-19,23,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)
InChIKeyGELXABHOZKSTEX-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.40
Rot. Bonds6

About N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide

N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide (PubChem CID 140623202) has the molecular formula C21H39FN6O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
PubChem CID140623202
Molecular FormulaC21H39FN6O2
Molecular Weight426.58 g/mol
Exact Mass426.31
IUPAC NameN-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N\CC(C)C)NC2CC(C3CCC(F)CC3)NN2)CN1
InChIInChI=1S/C21H39FN6O2/c1-13(2)11-24-21(26-20(29)15-6-9-19(30-3)23-12-15)25-18-10-17(27-28-18)14-4-7-16(22)8-5-14/h13-19,23,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)
InChIKeyGELXABHOZKSTEX-UHFFFAOYSA-N
XLogP1.40
TPSA98.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
The IUPAC name of N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide (CID 140623202) is N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide.
What is the SMILES notation for N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
The canonical SMILES for N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide is COC1CCC(C(=O)N/C(=N\CC(C)C)NC2CC(C3CCC(F)CC3)NN2)CN1.
What is the InChIKey of N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
The InChIKey is GELXABHOZKSTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN6O2/c1-13(2)11-24-21(26-20(29)15-6-9-19(30-3)23-12-15)25-18-10-17(27-28-18)14-4-7-16(22)8-5-14/h13-19,23,27-28H,4-12H2,1-3H3,(H2,24,25,26,29).
What are the key properties of N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 1.40, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide is sourced from PubChem (CID 140623202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).