ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H29N7O2 — CID 45486212

IUPACethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1c(C)cnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C29H29N7O2/c1-3-38-29(37)35-20-7-8-21(35)14-19(13-20)27-17(2)15-31-28-25(22-5-4-6-24-23(22)16-32-33-24)26(34-36(27)28)18-9-11-30-12-10-18/h4-6,9-12,15-16,19-21H,3,7-8,13-14H2,1-2H3,(H,32,33)
InChIKeyZKAAOAGDQCQJHC-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.51
Rot. Bonds4

About ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 45486212) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID45486212
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Nameethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1c(C)cnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C29H29N7O2/c1-3-38-29(37)35-20-7-8-21(35)14-19(13-20)27-17(2)15-31-28-25(22-5-4-6-24-23(22)16-32-33-24)26(34-36(27)28)18-9-11-30-12-10-18/h4-6,9-12,15-16,19-21H,3,7-8,13-14H2,1-2H3,(H,32,33)
InChIKeyZKAAOAGDQCQJHC-UHFFFAOYSA-N
XLogP5.51
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 45486212) is ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1c(C)cnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZKAAOAGDQCQJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-3-38-29(37)35-20-7-8-21(35)14-19(13-20)27-17(2)15-31-28-25(22-5-4-6-24-23(22)16-32-33-24)26(34-36(27)28)18-9-11-30-12-10-18/h4-6,9-12,15-16,19-21H,3,7-8,13-14H2,1-2H3,(H,32,33).
What are the key properties of ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1H-indazol-4-yl)-6-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 45486212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).