3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C25H23F2N5O3 — CID 155195341

IUPAC3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6(F)F)c5)ccc2c34)C(=O)N1
InChIInChI=1S/C25H23F2N5O3/c26-25(27)13-28-9-8-20(25)31-12-14(11-29-31)10-15-4-5-18-22-16(15)2-1-3-17(22)24(35)32(18)19-6-7-21(33)30-23(19)34/h1-5,11-12,19-20,28H,6-10,13H2,(H,30,33,34)
InChIKeyKCKAHYXRNFPZMK-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.56
Rot. Bonds4

About 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155195341) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155195341
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6(F)F)c5)ccc2c34)C(=O)N1
InChIInChI=1S/C25H23F2N5O3/c26-25(27)13-28-9-8-20(25)31-12-14(11-29-31)10-15-4-5-18-22-16(15)2-1-3-17(22)24(35)32(18)19-6-7-21(33)30-23(19)34/h1-5,11-12,19-20,28H,6-10,13H2,(H,30,33,34)
InChIKeyKCKAHYXRNFPZMK-UHFFFAOYSA-N
XLogP2.56
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155195341) is 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6(F)F)c5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is KCKAHYXRNFPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c26-25(27)13-28-9-8-20(25)31-12-14(11-29-31)10-15-4-5-18-22-16(15)2-1-3-17(22)24(35)32(18)19-6-7-21(33)30-23(19)34/h1-5,11-12,19-20,28H,6-10,13H2,(H,30,33,34).
What are the key properties of 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 479.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(3,3-difluoropiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155195341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).