N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide

C24H44FN7O — CID 140623018

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCNC(N2CCCC2)C1
InChIInChI=1S/C24H44FN7O/c1-24(2,3)29-23(27-20-15-19(30-31-20)16-6-8-18(25)9-7-16)28-22(33)17-10-11-26-21(14-17)32-12-4-5-13-32/h16-21,26,30-31H,4-15H2,1-3H3,(H2,27,28,29,33)
InChIKeyGDDXUKLNHSZPMT-UHFFFAOYSA-N
MW465.66 g/mol
LogP1.99
Rot. Bonds4

About N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide (PubChem CID 140623018) has the molecular formula C24H44FN7O and a molecular weight of 465.66 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide
PubChem CID140623018
Molecular FormulaC24H44FN7O
Molecular Weight465.66 g/mol
Exact Mass465.36
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCNC(N2CCCC2)C1
InChIInChI=1S/C24H44FN7O/c1-24(2,3)29-23(27-20-15-19(30-31-20)16-6-8-18(25)9-7-16)28-22(33)17-10-11-26-21(14-17)32-12-4-5-13-32/h16-21,26,30-31H,4-15H2,1-3H3,(H2,27,28,29,33)
InChIKeyGDDXUKLNHSZPMT-UHFFFAOYSA-N
XLogP1.99
TPSA92.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 51.99
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-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide (CID 140623018) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCNC(N2CCCC2)C1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide?
The InChIKey is GDDXUKLNHSZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FN7O/c1-24(2,3)29-23(27-20-15-19(30-31-20)16-6-8-18(25)9-7-16)28-22(33)17-10-11-26-21(14-17)32-12-4-5-13-32/h16-21,26,30-31H,4-15H2,1-3H3,(H2,27,28,29,33).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide has a molecular weight of 465.66 g/mol, XLogP of 1.99, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 140623018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).