4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid

C16H14BrFN4O3 — CID 136953997

IUPAC4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(Br)ccc(F)c4nn23)CC1
InChIInChI=1S/C16H14BrFN4O3/c17-9-1-2-10(18)14-13(9)15-19-12(23)7-11(22(15)20-14)8-3-5-21(6-4-8)16(24)25/h1-2,7-8H,3-6H2,(H,19,23)(H,24,25)
InChIKeyLJBNUHBSLRRWEU-UHFFFAOYSA-N
MW409.22 g/mol
LogP2.93
Rot. Bonds1

About 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid

4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid (PubChem CID 136953997) has the molecular formula C16H14BrFN4O3 and a molecular weight of 409.22 g/mol. Its IUPAC name is 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
PubChem CID136953997
Molecular FormulaC16H14BrFN4O3
Molecular Weight409.22 g/mol
Exact Mass408.02
IUPAC Name4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(Br)ccc(F)c4nn23)CC1
InChIInChI=1S/C16H14BrFN4O3/c17-9-1-2-10(18)14-13(9)15-19-12(23)7-11(22(15)20-14)8-3-5-21(6-4-8)16(24)25/h1-2,7-8H,3-6H2,(H,19,23)(H,24,25)
InChIKeyLJBNUHBSLRRWEU-UHFFFAOYSA-N
XLogP2.93
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(6-bromo-5-fluoro-1-methyl-1H-indazol-3-yl)-1,3-diazinane-2,4-dione
CID 162726296
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-8-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136954001
4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
CID 136954002
4-(10-bromo-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136954028
4-[10-(2-fluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
CID 136954032
4-(10-chloro-9-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136954038
8-fluoro-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962460
4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one
CID 136962472
Tert-butyl 4-(10-bromo-9-fluoro-2-oxo-1,2-dihydropyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962477
10-bromo-7-fluoro-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962493

Frequently Asked Questions

What is the IUPAC name of 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid (CID 136953997) is 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c4c(Br)ccc(F)c4nn23)CC1.
What is the InChIKey of 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
The InChIKey is LJBNUHBSLRRWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O3/c17-9-1-2-10(18)14-13(9)15-19-12(23)7-11(22(15)20-14)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-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid?
4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid has a molecular weight of 409.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-bromo-7-fluoro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 136953997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).