tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C35H34N8O2 — CID 68666300

IUPACtert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1
InChIInChI=1S/C35H34N8O2/c1-35(2,3)45-34(44)42-21-25-17-26(42)20-41(25)19-22-7-9-23(10-8-22)30-13-16-37-33-31(27-5-4-6-29-28(27)18-38-39-29)32(40-43(30)33)24-11-14-36-15-12-24/h4-16,18,25-26H,17,19-21H2,1-3H3,(H,38,39)/t25-,26-/m0/s1
InChIKeyRUZMIWFZDVNXLY-UIOOFZCWSA-N
MW598.71 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68666300) has the molecular formula C35H34N8O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68666300
Molecular FormulaC35H34N8O2
Molecular Weight598.71 g/mol
Exact Mass598.28
IUPAC Nametert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1
InChIInChI=1S/C35H34N8O2/c1-35(2,3)45-34(44)42-21-25-17-26(42)20-41(25)19-22-7-9-23(10-8-22)30-13-16-37-33-31(27-5-4-6-29-28(27)18-38-39-29)32(40-43(30)33)24-11-14-36-15-12-24/h4-16,18,25-26H,17,19-21H2,1-3H3,(H,38,39)/t25-,26-/m0/s1
InChIKeyRUZMIWFZDVNXLY-UIOOFZCWSA-N
XLogP6.20
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68666300) is tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RUZMIWFZDVNXLY-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H34N8O2/c1-35(2,3)45-34(44)42-21-25-17-26(42)20-41(25)19-22-7-9-23(10-8-22)30-13-16-37-33-31(27-5-4-6-29-28(27)18-38-39-29)32(40-43(30)33)24-11-14-36-15-12-24/h4-16,18,25-26H,17,19-21H2,1-3H3,(H,38,39)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 598.71 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68666300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).