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

C29H24N8O — CID 66876729

IUPAC3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CCC(C5)O6)nc4)ccnc23)c2cn[nH]c2c1
InChIInChI=1S/C29H24N8O/c1-2-22(23-15-33-34-24(23)3-1)27-28(18-8-11-30-12-9-18)35-37-25(10-13-31-29(27)37)19-4-7-26(32-14-19)36-16-20-5-6-21(17-36)38-20/h1-4,7-15,20-21H,5-6,16-17H2,(H,33,34)
InChIKeyBMHNSEHSIVIURY-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.76
Rot. Bonds4

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

3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66876729) has the molecular formula C29H24N8O and a molecular weight of 500.57 g/mol. Its IUPAC name is 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66876729
Molecular FormulaC29H24N8O
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CCC(C5)O6)nc4)ccnc23)c2cn[nH]c2c1
InChIInChI=1S/C29H24N8O/c1-2-22(23-15-33-34-24(23)3-1)27-28(18-8-11-30-12-9-18)35-37-25(10-13-31-29(27)37)19-4-7-26(32-14-19)36-16-20-5-6-21(17-36)38-20/h1-4,7-15,20-21H,5-6,16-17H2,(H,33,34)
InChIKeyBMHNSEHSIVIURY-UHFFFAOYSA-N
XLogP4.76
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66876729) is 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane is c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CCC(C5)O6)nc4)ccnc23)c2cn[nH]c2c1.
What is the InChIKey of 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is BMHNSEHSIVIURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O/c1-2-22(23-15-33-34-24(23)3-1)27-28(18-8-11-30-12-9-18)35-37-25(10-13-31-29(27)37)19-4-7-26(32-14-19)36-16-20-5-6-21(17-36)38-20/h1-4,7-15,20-21H,5-6,16-17H2,(H,33,34).
What are the key properties of 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 500.57 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66876729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).