4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C21H23F2N5O3 — CID 138594491

IUPAC4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C21H23F2N5O3/c1-26-5-2-13-17(26)24-20(25-18(13)30)27-6-3-21(4-7-27)16-14(23)10-12(22)11-15(16)28(8-9-29)19(21)31/h10-11,29H,2-9H2,1H3,(H,24,25,30)
InChIKeyRSDNLMODCLIZFE-UHFFFAOYSA-N
MW431.44 g/mol
LogP0.92
Rot. Bonds3

About 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594491) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594491
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C21H23F2N5O3/c1-26-5-2-13-17(26)24-20(25-18(13)30)27-6-3-21(4-7-27)16-14(23)10-12(22)11-15(16)28(8-9-29)19(21)31/h10-11,29H,2-9H2,1H3,(H,24,25,30)
InChIKeyRSDNLMODCLIZFE-UHFFFAOYSA-N
XLogP0.92
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594194
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137701512
2-[4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetonitrile
CID 138594198
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594570
4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594627
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
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-morpholin-4-ylspiro[indole-3,4'-piperidine]-2-one
CID 155518184
1-(2,3-Dihydroxypropyl)-4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 155529963
4,6-Difluoro-1-(2-methoxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 155532179
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-piperidin-1-ylspiro[indole-3,4'-piperidine]-2-one
CID 155532717
4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one
CID 155534087
4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(oxetan-3-ylmethyl)spiro[indole-3,4'-piperidine]-2-one
CID 155561438

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594491) is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is CN1CCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O.
What is the InChIKey of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is RSDNLMODCLIZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-26-5-2-13-17(26)24-20(25-18(13)30)27-6-3-21(4-7-27)16-14(23)10-12(22)11-15(16)28(8-9-29)19(21)31/h10-11,29H,2-9H2,1H3,(H,24,25,30).
What are the key properties of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 431.44 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).