4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid

C22H19FN4O3 — CID 136953978

IUPAC4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5ccccc5)c(F)ccc4nn23)CC1
InChIInChI=1S/C22H19FN4O3/c23-15-6-7-16-20(19(15)14-4-2-1-3-5-14)21-24-18(28)12-17(27(21)25-16)13-8-10-26(11-9-13)22(29)30/h1-7,12-13H,8-11H2,(H,24,28)(H,29,30)
InChIKeySOKHTWHKUYMYHZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.84
Rot. Bonds2

About 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid

4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid (PubChem CID 136953978) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
PubChem CID136953978
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5ccccc5)c(F)ccc4nn23)CC1
InChIInChI=1S/C22H19FN4O3/c23-15-6-7-16-20(19(15)14-4-2-1-3-5-14)21-24-18(28)12-17(27(21)25-16)13-8-10-26(11-9-13)22(29)30/h1-7,12-13H,8-11H2,(H,24,28)(H,29,30)
InChIKeySOKHTWHKUYMYHZ-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

Analyze 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

AS1940477
CID 136173253
6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
6-[(6S)-2-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226813
9-fluoro-10-phenyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962569
1-tert-butyl-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
CID 137053856
10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 155544193
1-[4-[2-Benzyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 168276586
1-[4-[2-Ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 155667156
1-[4-[2-Benzyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]propan-1-one
CID 168282786
1-[4-[6-(3-Fluorophenyl)-2-propylindazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 168287897
1-[4-[6-(3-Fluorophenyl)-2-(3-hydroxypropyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 168290765
N-{1-methyl-4-[4-(3-methylphenylureido)phenyl]-1H-indazol-3-yl}acetamide
CID 16125513

Frequently Asked Questions

What is the IUPAC name of 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid (CID 136953978) is 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5ccccc5)c(F)ccc4nn23)CC1.
What is the InChIKey of 4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The InChIKey is SOKHTWHKUYMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-15-6-7-16-20(19(15)14-4-2-1-3-5-14)21-24-18(28)12-17(27(21)25-16)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-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
4-(9-fluoro-2-oxo-10-phenyl-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-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 136953978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).