2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid

C23H26FN5O5 — CID 138594465

IUPAC2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCC(=O)O)cc(F)c13)[nH]c2=O
InChIInChI=1S/C23H26FN5O5/c1-27-7-3-4-14-19(27)25-22(26-20(14)32)29-8-5-23(6-9-29)18-15(24)10-13(34-12-17(30)31)11-16(18)28(2)21(23)33/h10-11H,3-9,12H2,1-2H3,(H,30,31)(H,25,26,32)
InChIKeyVYEHWPWLVNLHOH-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.27
Rot. Bonds4

About 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid

2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid (PubChem CID 138594465) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid
PubChem CID138594465
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Name2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCC(=O)O)cc(F)c13)[nH]c2=O
InChIInChI=1S/C23H26FN5O5/c1-27-7-3-4-14-19(27)25-22(26-20(14)32)29-8-5-23(6-9-29)18-15(24)10-13(34-12-17(30)31)11-16(18)28(2)21(23)33/h10-11H,3-9,12H2,1-2H3,(H,30,31)(H,25,26,32)
InChIKeyVYEHWPWLVNLHOH-UHFFFAOYSA-N
XLogP1.27
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid?
The IUPAC name of 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid (CID 138594465) is 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid?
The canonical SMILES for 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid is CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCC(=O)O)cc(F)c13)[nH]c2=O.
What is the InChIKey of 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid?
The InChIKey is VYEHWPWLVNLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5/c1-27-7-3-4-14-19(27)25-22(26-20(14)32)29-8-5-23(6-9-29)18-15(24)10-13(34-12-17(30)31)11-16(18)28(2)21(23)33/h10-11H,3-9,12H2,1-2H3,(H,30,31)(H,25,26,32).
What are the key properties of 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid?
2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid has a molecular weight of 471.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxyacetic acid is sourced from PubChem (CID 138594465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).