tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate

C19H23FN6O4 — CID 169033341

IUPACtert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Nc3ccncc3F)n2)CC1
InChIInChI=1S/C19H23FN6O4/c1-19(2,3)30-18(27)25-10-8-24(9-11-25)16-5-4-15(26(28)29)17(23-16)22-14-6-7-21-12-13(14)20/h4-7,12H,8-11H2,1-3H3,(H,21,22,23)
InChIKeyNPLVZVNLXWGFQV-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 169033341) has the molecular formula C19H23FN6O4 and a molecular weight of 418.43 g/mol. Its IUPAC name is tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
PubChem CID169033341
Molecular FormulaC19H23FN6O4
Molecular Weight418.43 g/mol
Exact Mass418.18
IUPAC Nametert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Nc3ccncc3F)n2)CC1
InChIInChI=1S/C19H23FN6O4/c1-19(2,3)30-18(27)25-10-8-24(9-11-25)16-5-4-15(26(28)29)17(23-16)22-14-6-7-21-12-13(14)20/h4-7,12H,8-11H2,1-3H3,(H,21,22,23)
InChIKeyNPLVZVNLXWGFQV-UHFFFAOYSA-N
XLogP3.32
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate (CID 169033341) is tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Nc3ccncc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NPLVZVNLXWGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O4/c1-19(2,3)30-18(27)25-10-8-24(9-11-25)16-5-4-15(26(28)29)17(23-16)22-14-6-7-21-12-13(14)20/h4-7,12H,8-11H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169033341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).