2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid

C23H24BrFN4O4 — CID 164537670

IUPAC2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(=O)O)n(-c4ccc(Br)cc4F)nc23)CC1
InChIInChI=1S/C23H24BrFN4O4/c1-23(2,3)33-22(32)28-10-7-13(8-11-28)15-6-9-26-19-18(15)27-29(20(19)21(30)31)17-5-4-14(24)12-16(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,30,31)
InChIKeyAYMHOFLYHMYBIV-UHFFFAOYSA-N
MW519.37 g/mol
LogP5.13
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid

2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid (PubChem CID 164537670) has the molecular formula C23H24BrFN4O4 and a molecular weight of 519.37 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid
PubChem CID164537670
Molecular FormulaC23H24BrFN4O4
Molecular Weight519.37 g/mol
Exact Mass518.10
IUPAC Name2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(=O)O)n(-c4ccc(Br)cc4F)nc23)CC1
InChIInChI=1S/C23H24BrFN4O4/c1-23(2,3)33-22(32)28-10-7-13(8-11-28)15-6-9-26-19-18(15)27-29(20(19)21(30)31)17-5-4-14(24)12-16(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,30,31)
InChIKeyAYMHOFLYHMYBIV-UHFFFAOYSA-N
XLogP5.13
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-2-methoxyphenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid;ethyl 2-(4-bromo-2-methoxyphenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylate
CID 175751970
tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537463
1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid
CID 71111303
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537750
tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164808910
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)piperidine-1-carboxylate
CID 163257960
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid (CID 164537670) is 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(=O)O)n(-c4ccc(Br)cc4F)nc23)CC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is AYMHOFLYHMYBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN4O4/c1-23(2,3)33-22(32)28-10-7-13(8-11-28)15-6-9-26-19-18(15)27-29(20(19)21(30)31)17-5-4-14(24)12-16(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,30,31).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid?
2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 519.37 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).