tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate

C19H26ClFN4O2 — CID 89414374

IUPACtert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate
SMILESCC(C)CC1CN(c2nc(Cl)c(C#N)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClFN4O2/c1-12(2)8-14-11-24(6-7-25(14)18(26)27-19(3,4)5)17-15(21)9-13(10-22)16(20)23-17/h9,12,14H,6-8,11H2,1-5H3
InChIKeyYXLIHCCUDPLRMO-UHFFFAOYSA-N
MW396.89 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate (PubChem CID 89414374) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate
PubChem CID89414374
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Nametert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate
SMILESCC(C)CC1CN(c2nc(Cl)c(C#N)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClFN4O2/c1-12(2)8-14-11-24(6-7-25(14)18(26)27-19(3,4)5)17-15(21)9-13(10-22)16(20)23-17/h9,12,14H,6-8,11H2,1-5H3
InChIKeyYXLIHCCUDPLRMO-UHFFFAOYSA-N
XLogP4.22
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate (CID 89414374) is tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate is CC(C)CC1CN(c2nc(Cl)c(C#N)cc2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate?
The InChIKey is YXLIHCCUDPLRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-12(2)8-14-11-24(6-7-25(14)18(26)27-19(3,4)5)17-15(21)9-13(10-22)16(20)23-17/h9,12,14H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate has a molecular weight of 396.89 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 89414374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).