2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C12H10BrN5O2S — CID 79781372

IUPAC2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCn1cc(-n2c(SCC(=O)O)nc3cc(Br)cnc32)cn1
InChIInChI=1S/C12H10BrN5O2S/c1-17-5-8(4-15-17)18-11-9(2-7(13)3-14-11)16-12(18)21-6-10(19)20/h2-5H,6H2,1H3,(H,19,20)
InChIKeyOJQGBKVAEKTOHH-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.09
Rot. Bonds4

About 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79781372) has the molecular formula C12H10BrN5O2S and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID79781372
Molecular FormulaC12H10BrN5O2S
Molecular Weight368.22 g/mol
Exact Mass366.97
IUPAC Name2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCn1cc(-n2c(SCC(=O)O)nc3cc(Br)cnc32)cn1
InChIInChI=1S/C12H10BrN5O2S/c1-17-5-8(4-15-17)18-11-9(2-7(13)3-14-11)16-12(18)21-6-10(19)20/h2-5H,6H2,1H3,(H,19,20)
InChIKeyOJQGBKVAEKTOHH-UHFFFAOYSA-N
XLogP2.09
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 79781372) is 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is Cn1cc(-n2c(SCC(=O)O)nc3cc(Br)cnc32)cn1.
What is the InChIKey of 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is OJQGBKVAEKTOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2S/c1-17-5-8(4-15-17)18-11-9(2-7(13)3-14-11)16-12(18)21-6-10(19)20/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 368.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79781372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).