2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide

C20H38FN7O — CID 140623245

IUPAC2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCNC(N)C1
InChIInChI=1S/C20H38FN7O/c1-20(2,3)26-19(25-18(29)13-8-9-23-16(22)10-13)24-17-11-15(27-28-17)12-4-6-14(21)7-5-12/h12-17,23,27-28H,4-11,22H2,1-3H3,(H2,24,25,26,29)
InChIKeyNZYQPMUNANXVPF-UHFFFAOYSA-N
MW411.57 g/mol
LogP0.85
Rot. Bonds3

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

2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide (PubChem CID 140623245) has the molecular formula C20H38FN7O and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide
PubChem CID140623245
Molecular FormulaC20H38FN7O
Molecular Weight411.57 g/mol
Exact Mass411.31
IUPAC Name2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCNC(N)C1
InChIInChI=1S/C20H38FN7O/c1-20(2,3)26-19(25-18(29)13-8-9-23-16(22)10-13)24-17-11-15(27-28-17)12-4-6-14(21)7-5-12/h12-17,23,27-28H,4-11,22H2,1-3H3,(H2,24,25,26,29)
InChIKeyNZYQPMUNANXVPF-UHFFFAOYSA-N
XLogP0.85
TPSA115.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 50.85
H-Bond Donors ≤ 56
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 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide?
The IUPAC name of 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide (CID 140623245) is 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide?
The canonical SMILES for 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCNC(N)C1.
What is the InChIKey of 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide?
The InChIKey is NZYQPMUNANXVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38FN7O/c1-20(2,3)26-19(25-18(29)13-8-9-23-16(22)10-13)24-17-11-15(27-28-17)12-4-6-14(21)7-5-12/h12-17,23,27-28H,4-11,22H2,1-3H3,(H2,24,25,26,29).
What are the key properties of 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide?
2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 0.85, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 140623245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).