4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one

C22H25F2N5O4S — CID 155515281

IUPAC4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C22H25F2N5O4S/c1-27-7-3-4-14-18(27)25-21(26-19(14)30)28-8-5-22(6-9-28)17-15(24)10-13(23)11-16(17)29(20(22)31)12-34(2,32)33/h10-11H,3-9,12H2,1-2H3,(H,25,26,30)
InChIKeyQHYBVVNCUYAMLN-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.32
Rot. Bonds3

About 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one

4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 155515281) has the molecular formula C22H25F2N5O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID155515281
Molecular FormulaC22H25F2N5O4S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Name4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C22H25F2N5O4S/c1-27-7-3-4-14-18(27)25-21(26-19(14)30)28-8-5-22(6-9-28)17-15(24)10-13(23)11-16(17)29(20(22)31)12-34(2,32)33/h10-11H,3-9,12H2,1-2H3,(H,25,26,30)
InChIKeyQHYBVVNCUYAMLN-UHFFFAOYSA-N
XLogP1.32
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one (CID 155515281) is 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one is CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c13)[nH]c2=O.
What is the InChIKey of 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is QHYBVVNCUYAMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O4S/c1-27-7-3-4-14-18(27)25-21(26-19(14)30)28-8-5-22(6-9-28)17-15(24)10-13(23)11-16(17)29(20(22)31)12-34(2,32)33/h10-11H,3-9,12H2,1-2H3,(H,25,26,30).
What are the key properties of 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one?
4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 493.54 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 155515281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).