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

C28H27N7O — CID 45486226

IUPAC1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
SMILESCC(=O)CN1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H27N7O/c1-17(36)16-34-20-5-6-21(34)14-19(13-20)25-9-12-30-28-26(22-3-2-4-24-23(22)15-31-32-24)27(33-35(25)28)18-7-10-29-11-8-18/h2-4,7-12,15,19-21H,5-6,13-14,16H2,1H3,(H,31,32)
InChIKeyMSOLGELMDCJXDT-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.63
Rot. Bonds5

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

1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one (PubChem CID 45486226) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
PubChem CID45486226
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
SMILESCC(=O)CN1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H27N7O/c1-17(36)16-34-20-5-6-21(34)14-19(13-20)25-9-12-30-28-26(22-3-2-4-24-23(22)15-31-32-24)27(33-35(25)28)18-7-10-29-11-8-18/h2-4,7-12,15,19-21H,5-6,13-14,16H2,1H3,(H,31,32)
InChIKeyMSOLGELMDCJXDT-UHFFFAOYSA-N
XLogP4.63
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?
The IUPAC name of 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one (CID 45486226) is 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one.
What is the SMILES notation for 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?
The canonical SMILES for 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one is CC(=O)CN1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?
The InChIKey is MSOLGELMDCJXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-17(36)16-34-20-5-6-21(34)14-19(13-20)25-9-12-30-28-26(22-3-2-4-24-23(22)15-31-32-24)27(33-35(25)28)18-7-10-29-11-8-18/h2-4,7-12,15,19-21H,5-6,13-14,16H2,1H3,(H,31,32).
What are the key properties of 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one?
1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one has a molecular weight of 477.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one is sourced from PubChem (CID 45486226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).