[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate

C25H20F2N6O5 — CID 140746334

IUPAC[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate
SMILESCc1nc2cc(F)c(-c3cnc(N4CC(C)(O)C4)nc3)cn2c1Cn1c(=O)oc2c(F)ccc(OC=O)c21
InChIInChI=1S/C25H20F2N6O5/c1-13-18(9-33-21-19(37-12-34)4-3-16(26)22(21)38-24(33)35)32-8-15(17(27)5-20(32)30-13)14-6-28-23(29-7-14)31-10-25(2,36)11-31/h3-8,12,36H,9-11H2,1-2H3
InChIKeyDZCGKBZSLCAQHP-UHFFFAOYSA-N
MW522.47 g/mol
LogP2.44
Rot. Bonds6

About [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate

[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate (PubChem CID 140746334) has the molecular formula C25H20F2N6O5 and a molecular weight of 522.47 g/mol. Its IUPAC name is [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate.

Molecular Properties

Compound Name[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate
PubChem CID140746334
Molecular FormulaC25H20F2N6O5
Molecular Weight522.47 g/mol
Exact Mass522.15
IUPAC Name[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate
SMILESCc1nc2cc(F)c(-c3cnc(N4CC(C)(O)C4)nc3)cn2c1Cn1c(=O)oc2c(F)ccc(OC=O)c21
InChIInChI=1S/C25H20F2N6O5/c1-13-18(9-33-21-19(37-12-34)4-3-16(26)22(21)38-24(33)35)32-8-15(17(27)5-20(32)30-13)14-6-28-23(29-7-14)31-10-25(2,36)11-31/h3-8,12,36H,9-11H2,1-2H3
InChIKeyDZCGKBZSLCAQHP-UHFFFAOYSA-N
XLogP2.44
TPSA127.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate?
The IUPAC name of [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate (CID 140746334) is [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate.
What is the SMILES notation for [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate?
The canonical SMILES for [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate is Cc1nc2cc(F)c(-c3cnc(N4CC(C)(O)C4)nc3)cn2c1Cn1c(=O)oc2c(F)ccc(OC=O)c21.
What is the InChIKey of [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate?
The InChIKey is DZCGKBZSLCAQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O5/c1-13-18(9-33-21-19(37-12-34)4-3-16(26)22(21)38-24(33)35)32-8-15(17(27)5-20(32)30-13)14-6-28-23(29-7-14)31-10-25(2,36)11-31/h3-8,12,36H,9-11H2,1-2H3.
What are the key properties of [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate?
[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate has a molecular weight of 522.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate is sourced from PubChem (CID 140746334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).