(3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid

C21H25FN6O3 — CID 87321787

IUPAC(3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](NOc2ccnc(-c3cnc4ccc(F)cn34)n2)CCCN1C(=O)O
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)18-14(5-4-10-27(18)20(29)30)26-31-17-8-9-23-19(25-17)15-11-24-16-7-6-13(22)12-28(15)16/h6-9,11-12,14,18,26H,4-5,10H2,1-3H3,(H,29,30)/t14-,18?/m1/s1
InChIKeyWFQQHNUUDUJMGI-IKJXHCRLSA-N
MW428.47 g/mol
LogP3.37
Rot. Bonds4

About (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid

(3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid (PubChem CID 87321787) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid
PubChem CID87321787
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name(3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](NOc2ccnc(-c3cnc4ccc(F)cn34)n2)CCCN1C(=O)O
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)18-14(5-4-10-27(18)20(29)30)26-31-17-8-9-23-19(25-17)15-11-24-16-7-6-13(22)12-28(15)16/h6-9,11-12,14,18,26H,4-5,10H2,1-3H3,(H,29,30)/t14-,18?/m1/s1
InChIKeyWFQQHNUUDUJMGI-IKJXHCRLSA-N
XLogP3.37
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid (CID 87321787) is (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@H](NOc2ccnc(-c3cnc4ccc(F)cn34)n2)CCCN1C(=O)O.
What is the InChIKey of (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid?
The InChIKey is WFQQHNUUDUJMGI-IKJXHCRLSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-21(2,3)18-14(5-4-10-27(18)20(29)30)26-31-17-8-9-23-19(25-17)15-11-24-16-7-6-13(22)12-28(15)16/h6-9,11-12,14,18,26H,4-5,10H2,1-3H3,(H,29,30)/t14-,18?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid?
(3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87321787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).