4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile

C20H20BN5S — CID 178050906

IUPAC4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile
SMILESCc1cc2cc(-c3cn4cc(C5CCB(C#N)CC5)nc4s3)cc(C)n2n1
InChIInChI=1S/C20H20BN5S/c1-13-7-17-9-16(8-14(2)26(17)24-13)19-11-25-10-18(23-20(25)27-19)15-3-5-21(12-22)6-4-15/h7-11,15H,3-6H2,1-2H3
InChIKeyAFLADXDNECQFKD-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.76
Rot. Bonds2

About 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile

4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile (PubChem CID 178050906) has the molecular formula C20H20BN5S and a molecular weight of 373.29 g/mol. Its IUPAC name is 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile
PubChem CID178050906
Molecular FormulaC20H20BN5S
Molecular Weight373.29 g/mol
Exact Mass373.15
IUPAC Name4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile
SMILESCc1cc2cc(-c3cn4cc(C5CCB(C#N)CC5)nc4s3)cc(C)n2n1
InChIInChI=1S/C20H20BN5S/c1-13-7-17-9-16(8-14(2)26(17)24-13)19-11-25-10-18(23-20(25)27-19)15-3-5-21(12-22)6-4-15/h7-11,15H,3-6H2,1-2H3
InChIKeyAFLADXDNECQFKD-UHFFFAOYSA-N
XLogP4.76
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile?
The IUPAC name of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile (CID 178050906) is 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile.
What is the SMILES notation for 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile?
The canonical SMILES for 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile is Cc1cc2cc(-c3cn4cc(C5CCB(C#N)CC5)nc4s3)cc(C)n2n1.
What is the InChIKey of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile?
The InChIKey is AFLADXDNECQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN5S/c1-13-7-17-9-16(8-14(2)26(17)24-13)19-11-25-10-18(23-20(25)27-19)15-3-5-21(12-22)6-4-15/h7-11,15H,3-6H2,1-2H3.
What are the key properties of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile?
4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile has a molecular weight of 373.29 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile is sourced from PubChem (CID 178050906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).