3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol

C17H14ClN5O2S — CID 54674841

IUPAC3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
SMILESCn1cc(-c2cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc3[nH]2)cn1
InChIInChI=1S/C17H14ClN5O2S/c1-23-6-9(3-21-23)12-2-10-14(11(18)4-19-15(10)22-12)13-5-20-16(26-13)17(24)7-25-8-17/h2-6,24H,7-8H2,1H3,(H,19,22)
InChIKeyWDTDMBVFXIVPJO-UHFFFAOYSA-N
MW387.85 g/mol
LogP2.96
Rot. Bonds3

About 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol

3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol (PubChem CID 54674841) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
PubChem CID54674841
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
SMILESCn1cc(-c2cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc3[nH]2)cn1
InChIInChI=1S/C17H14ClN5O2S/c1-23-6-9(3-21-23)12-2-10-14(11(18)4-19-15(10)22-12)13-5-20-16(26-13)17(24)7-25-8-17/h2-6,24H,7-8H2,1H3,(H,19,22)
InChIKeyWDTDMBVFXIVPJO-UHFFFAOYSA-N
XLogP2.96
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?
The IUPAC name of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol (CID 54674841) is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol.
What is the SMILES notation for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?
The canonical SMILES for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol is Cn1cc(-c2cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc3[nH]2)cn1.
What is the InChIKey of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?
The InChIKey is WDTDMBVFXIVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c1-23-6-9(3-21-23)12-2-10-14(11(18)4-19-15(10)22-12)13-5-20-16(26-13)17(24)7-25-8-17/h2-6,24H,7-8H2,1H3,(H,19,22).
What are the key properties of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?
3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol has a molecular weight of 387.85 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol is sourced from PubChem (CID 54674841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).