N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide

C22H26FN5O3 — CID 158063713

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2cccc(F)c2)nc1
InChIInChI=1S/C22H26FN5O3/c23-17-2-1-3-19(10-17)28(13-18-5-4-16(12-25-18)21(29)11-24)22(30)27-8-6-26(7-9-27)20-14-31-15-20/h1-5,10,12,20H,6-9,11,13-15,24H2
InChIKeyRABZGVTZNLBDAG-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.51
Rot. Bonds6

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide (PubChem CID 158063713) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
PubChem CID158063713
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2cccc(F)c2)nc1
InChIInChI=1S/C22H26FN5O3/c23-17-2-1-3-19(10-17)28(13-18-5-4-16(12-25-18)21(29)11-24)22(30)27-8-6-26(7-9-27)20-14-31-15-20/h1-5,10,12,20H,6-9,11,13-15,24H2
InChIKeyRABZGVTZNLBDAG-UHFFFAOYSA-N
XLogP1.51
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide (CID 158063713) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2cccc(F)c2)nc1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide?
The InChIKey is RABZGVTZNLBDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c23-17-2-1-3-19(10-17)28(13-18-5-4-16(12-25-18)21(29)11-24)22(30)27-8-6-26(7-9-27)20-14-31-15-20/h1-5,10,12,20H,6-9,11,13-15,24H2.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 158063713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).