3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide

C28H28N8O — CID 45486223

IUPAC3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCN(C)C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H28N8O/c1-34(2)28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-30-27-25(21-4-3-5-23-22(21)16-31-32-23)26(33-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,6-7,14-15H2,1-2H3,(H,31,32)
InChIKeyAVQBKIKQPSUKCC-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.73
Rot. Bonds3

About 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 45486223) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID45486223
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCN(C)C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H28N8O/c1-34(2)28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-30-27-25(21-4-3-5-23-22(21)16-31-32-23)26(33-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,6-7,14-15H2,1-2H3,(H,31,32)
InChIKeyAVQBKIKQPSUKCC-UHFFFAOYSA-N
XLogP4.73
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 45486223) is 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is CN(C)C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is AVQBKIKQPSUKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/c1-34(2)28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-30-27-25(21-4-3-5-23-22(21)16-31-32-23)26(33-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,6-7,14-15H2,1-2H3,(H,31,32).
What are the key properties of 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 45486223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).