3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C26H25N7O2S — CID 45486211

IUPAC3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C26H25N7O2S/c1-36(34,35)33-18-5-6-19(33)14-17(13-18)23-9-12-28-26-24(20-3-2-4-22-21(20)15-29-30-22)25(31-32(23)26)16-7-10-27-11-8-16/h2-4,7-12,15,17-19H,5-6,13-14H2,1H3,(H,29,30)
InChIKeyDITZXIXKRKPYIO-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.00
Rot. Bonds4

About 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 45486211) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID45486211
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C26H25N7O2S/c1-36(34,35)33-18-5-6-19(33)14-17(13-18)23-9-12-28-26-24(20-3-2-4-22-21(20)15-29-30-22)25(31-32(23)26)16-7-10-27-11-8-16/h2-4,7-12,15,17-19H,5-6,13-14H2,1H3,(H,29,30)
InChIKeyDITZXIXKRKPYIO-UHFFFAOYSA-N
XLogP4.00
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 45486211) is 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is CS(=O)(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is DITZXIXKRKPYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-36(34,35)33-18-5-6-19(33)14-17(13-18)23-9-12-28-26-24(20-3-2-4-22-21(20)15-29-30-22)25(31-32(23)26)16-7-10-27-11-8-16/h2-4,7-12,15,17-19H,5-6,13-14H2,1H3,(H,29,30).
What are the key properties of 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 499.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-yl)-7-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 45486211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).