4,6-difluoro-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

C21H23F2N5O2 — CID 138594558

IUPAC4,6-difluoro-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
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C21H23F2N5O2/c1-26-7-3-4-13-17(26)24-20(25-18(13)29)28-8-5-21(6-9-28)16-14(23)10-12(22)11-15(16)27(2)19(21)30/h10-11H,3-9H2,1-2H3,(H,24,25,29)
InChIKeyFAANBVRTVUGZKM-UHFFFAOYSA-N
MW415.44 g/mol
LogP1.95
Rot. Bonds1

About 4,6-difluoro-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

4,6-difluoro-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 (PubChem CID 138594558) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4,6-difluoro-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.

Molecular Properties

Compound Name4,6-difluoro-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
PubChem CID138594558
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name4,6-difluoro-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
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C21H23F2N5O2/c1-26-7-3-4-13-17(26)24-20(25-18(13)29)28-8-5-21(6-9-28)16-14(23)10-12(22)11-15(16)27(2)19(21)30/h10-11H,3-9H2,1-2H3,(H,24,25,29)
InChIKeyFAANBVRTVUGZKM-UHFFFAOYSA-N
XLogP1.95
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-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?
The IUPAC name of 4,6-difluoro-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 138594558) is 4,6-difluoro-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.
What is the SMILES notation for 4,6-difluoro-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?
The canonical SMILES for 4,6-difluoro-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 is CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(F)cc(F)c13)[nH]c2=O.
What is the InChIKey of 4,6-difluoro-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?
The InChIKey is FAANBVRTVUGZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-26-7-3-4-13-17(26)24-20(25-18(13)29)28-8-5-21(6-9-28)16-14(23)10-12(22)11-15(16)27(2)19(21)30/h10-11H,3-9H2,1-2H3,(H,24,25,29).
What are the key properties of 4,6-difluoro-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?
4,6-difluoro-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 has a molecular weight of 415.44 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-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 is sourced from PubChem (CID 138594558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).