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]ethanone

C27H25N7O — CID 45486184

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]ethanone
SMILESCC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C27H25N7O/c1-16(35)33-19-5-6-20(33)14-18(13-19)24-9-12-29-27-25(21-3-2-4-23-22(21)15-30-31-23)26(32-34(24)27)17-7-10-28-11-8-17/h2-4,7-12,15,18-20H,5-6,13-14H2,1H3,(H,30,31)
InChIKeyLWABABLLRXSSEZ-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.59
Rot. Bonds3

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]ethanone

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]ethanone (PubChem CID 45486184) has the molecular formula C27H25N7O and a molecular weight of 463.55 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]ethanone.

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]ethanone
PubChem CID45486184
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
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]ethanone
SMILESCC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C27H25N7O/c1-16(35)33-19-5-6-20(33)14-18(13-19)24-9-12-29-27-25(21-3-2-4-23-22(21)15-30-31-23)26(32-34(24)27)17-7-10-28-11-8-17/h2-4,7-12,15,18-20H,5-6,13-14H2,1H3,(H,30,31)
InChIKeyLWABABLLRXSSEZ-UHFFFAOYSA-N
XLogP4.59
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]ethanone with MolForge

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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]ethanone?
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]ethanone (CID 45486184) 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]ethanone.
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]ethanone?
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]ethanone is CC(=O)N1C2CCC1CC(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]ethanone?
The InChIKey is LWABABLLRXSSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-16(35)33-19-5-6-20(33)14-18(13-19)24-9-12-29-27-25(21-3-2-4-23-22(21)15-30-31-23)26(32-34(24)27)17-7-10-28-11-8-17/h2-4,7-12,15,18-20H,5-6,13-14H2,1H3,(H,30,31).
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]ethanone?
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]ethanone has a molecular weight of 463.55 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]ethanone is sourced from PubChem (CID 45486184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).