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

C19H26ClFN4O2 — CID 87357213

IUPAC(2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid
SMILESCC(C)C[C@@]1(C(C)(C)C)CN(c2nc(Cl)c(C#N)cc2F)CCN1C(=O)O
InChIInChI=1S/C19H26ClFN4O2/c1-12(2)9-19(18(3,4)5)11-24(6-7-25(19)17(26)27)16-14(21)8-13(10-22)15(20)23-16/h8,12H,6-7,9,11H2,1-5H3,(H,26,27)/t19-/m0/s1
InChIKeyPJIXNEUPIWRTNJ-IBGZPJMESA-N
MW396.89 g/mol
LogP4.38
Rot. Bonds3

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

(2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid (PubChem CID 87357213) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid
PubChem CID87357213
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Name(2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid
SMILESCC(C)C[C@@]1(C(C)(C)C)CN(c2nc(Cl)c(C#N)cc2F)CCN1C(=O)O
InChIInChI=1S/C19H26ClFN4O2/c1-12(2)9-19(18(3,4)5)11-24(6-7-25(19)17(26)27)16-14(21)8-13(10-22)15(20)23-16/h8,12H,6-7,9,11H2,1-5H3,(H,26,27)/t19-/m0/s1
InChIKeyPJIXNEUPIWRTNJ-IBGZPJMESA-N
XLogP4.38
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid (CID 87357213) is (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid is CC(C)C[C@@]1(C(C)(C)C)CN(c2nc(Cl)c(C#N)cc2F)CCN1C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid?
The InChIKey is PJIXNEUPIWRTNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-12(2)9-19(18(3,4)5)11-24(6-7-25(19)17(26)27)16-14(21)8-13(10-22)15(20)23-16/h8,12H,6-7,9,11H2,1-5H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid?
(2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid has a molecular weight of 396.89 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87357213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).