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

C28H28N8O — CID 45486225

IUPACN-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H28N8O/c1-2-30-28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-31-27-25(21-4-3-5-23-22(21)16-32-33-23)26(34-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,2,6-7,14-15H2,1H3,(H,30,37)(H,32,33)
InChIKeyTZHHFHHOPQLJJK-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.77
Rot. Bonds4

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

N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 45486225) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID45486225
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC NameN-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H28N8O/c1-2-30-28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-31-27-25(21-4-3-5-23-22(21)16-32-33-23)26(34-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,2,6-7,14-15H2,1H3,(H,30,37)(H,32,33)
InChIKeyTZHHFHHOPQLJJK-UHFFFAOYSA-N
XLogP4.77
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 45486225) is N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CCNC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is TZHHFHHOPQLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/c1-2-30-28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-31-27-25(21-4-3-5-23-22(21)16-32-33-23)26(34-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,2,6-7,14-15H2,1H3,(H,30,37)(H,32,33).
What are the key properties of N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 45486225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).