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

C21H21F2N5O3 — CID 138594610

IUPAC4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCn1ccc2c(=O)[nH]c(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21
InChIInChI=1S/C21H21F2N5O3/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/h2,5,10-11,29H,3-4,6-9H2,1H3,(H,24,25,30)
InChIKeyMLYXNNKIUOWZAV-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.42
Rot. Bonds3

About 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-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-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594610) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-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-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594610
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCn1ccc2c(=O)[nH]c(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21
InChIInChI=1S/C21H21F2N5O3/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/h2,5,10-11,29H,3-4,6-9H2,1H3,(H,24,25,30)
InChIKeyMLYXNNKIUOWZAV-UHFFFAOYSA-N
XLogP1.42
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl)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-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-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-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594610) is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-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-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-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is Cn1ccc2c(=O)[nH]c(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21.
What is the InChIKey of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is MLYXNNKIUOWZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/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/h2,5,10-11,29H,3-4,6-9H2,1H3,(H,24,25,30).
What are the key properties of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(7-methyl-4-oxo-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-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 429.43 g/mol, XLogP of 1.42, 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-3H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).