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

C16H14ClFN4O3 — CID 136954038

IUPAC4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(Cl)c(F)ccc4nn23)CC1
InChIInChI=1S/C16H14ClFN4O3/c17-14-9(18)1-2-10-13(14)15-19-12(23)7-11(22(15)20-10)8-3-5-21(6-4-8)16(24)25/h1-2,7-8H,3-6H2,(H,19,23)(H,24,25)
InChIKeyAXGVTGOMSNCRMR-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.83
Rot. Bonds1

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

4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid (PubChem CID 136954038) has the molecular formula C16H14ClFN4O3 and a molecular weight of 364.76 g/mol. Its IUPAC name is 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
PubChem CID136954038
Molecular FormulaC16H14ClFN4O3
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(Cl)c(F)ccc4nn23)CC1
InChIInChI=1S/C16H14ClFN4O3/c17-14-9(18)1-2-10-13(14)15-19-12(23)7-11(22(15)20-10)8-3-5-21(6-4-8)16(24)25/h1-2,7-8H,3-6H2,(H,19,23)(H,24,25)
InChIKeyAXGVTGOMSNCRMR-UHFFFAOYSA-N
XLogP2.83
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

10-chloro-8-methyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962547
N-(3-chloro-2-methylphenyl)-2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 16026379
N-(3-chloro-2-methylphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
CID 46282391
10-chloro-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
CID 136962549
N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide
CID 53146871
6-[2-(2-Chloro-4-fluorophenyl)-6-[(dimethylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 135975156
6-[2-(2-Chloro-4-fluorophenyl)-6-(methylaminomethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136350372
6-[2-(2-Chloro-4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136350389
6-[2-(2-Chloro-4-fluorophenyl)-6-(diethylaminomethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136406899
4-(9-fluoro-2-oxo-10-phenyl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136953978
4-(7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136953981
4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136953997

Frequently Asked Questions

What is the IUPAC name of 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid (CID 136954038) is 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c4c(Cl)c(F)ccc4nn23)CC1.
What is the InChIKey of 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The InChIKey is AXGVTGOMSNCRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3/c17-14-9(18)1-2-10-13(14)15-19-12(23)7-11(22(15)20-10)8-3-5-21(6-4-8)16(24)25/h1-2,7-8H,3-6H2,(H,19,23)(H,24,25).
What are the key properties of 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid has a molecular weight of 364.76 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 136954038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).