4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid

C22H19FN4O3 — CID 136954032

IUPAC4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5ccccc5F)cccc4nn23)CC1
InChIInChI=1S/C22H19FN4O3/c23-16-6-2-1-4-14(16)15-5-3-7-17-20(15)21-24-19(28)12-18(27(21)25-17)13-8-10-26(11-9-13)22(29)30/h1-7,12-13H,8-11H2,(H,24,28)(H,29,30)
InChIKeyUJOGAFJQYKFGSH-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.84
Rot. Bonds2

About 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid

4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 136954032) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
PubChem CID136954032
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5ccccc5F)cccc4nn23)CC1
InChIInChI=1S/C22H19FN4O3/c23-16-6-2-1-4-14(16)15-5-3-7-17-20(15)21-24-19(28)12-18(27(21)25-17)13-8-10-26(11-9-13)22(29)30/h1-7,12-13H,8-11H2,(H,24,28)(H,29,30)
InChIKeyUJOGAFJQYKFGSH-UHFFFAOYSA-N
XLogP3.84
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid (CID 136954032) is 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5ccccc5F)cccc4nn23)CC1.
What is the InChIKey of 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is UJOGAFJQYKFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-16-6-2-1-4-14(16)15-5-3-7-17-20(15)21-24-19(28)12-18(27(21)25-17)13-8-10-26(11-9-13)22(29)30/h1-7,12-13H,8-11H2,(H,24,28)(H,29,30).
What are the key properties of 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 136954032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).