3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C21H18F2N4O3 — CID 155194565

IUPAC3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C1Nc2ccc(Cc3cnn(C4CCN(C(=O)O)CC4(F)F)c3)c3cccc1c23
InChIInChI=1S/C21H18F2N4O3/c22-21(23)11-26(20(29)30)7-6-17(21)27-10-12(9-24-27)8-13-4-5-16-18-14(13)2-1-3-15(18)19(28)25-16/h1-5,9-10,17H,6-8,11H2,(H,25,28)(H,29,30)
InChIKeyUOSZWUQYZLCJBW-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.75
Rot. Bonds3

About 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155194565) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155194565
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C1Nc2ccc(Cc3cnn(C4CCN(C(=O)O)CC4(F)F)c3)c3cccc1c23
InChIInChI=1S/C21H18F2N4O3/c22-21(23)11-26(20(29)30)7-6-17(21)27-10-12(9-24-27)8-13-4-5-16-18-14(13)2-1-3-15(18)19(28)25-16/h1-5,9-10,17H,6-8,11H2,(H,25,28)(H,29,30)
InChIKeyUOSZWUQYZLCJBW-UHFFFAOYSA-N
XLogP3.75
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 155194565) is 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is O=C1Nc2ccc(Cc3cnn(C4CCN(C(=O)O)CC4(F)F)c3)c3cccc1c23.
What is the InChIKey of 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is UOSZWUQYZLCJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c22-21(23)11-26(20(29)30)7-6-17(21)27-10-12(9-24-27)8-13-4-5-16-18-14(13)2-1-3-15(18)19(28)25-16/h1-5,9-10,17H,6-8,11H2,(H,25,28)(H,29,30).
What are the key properties of 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 412.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155194565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).