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

C34H32N8O2 — CID 68666349

IUPACtert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c1
InChIInChI=1S/C34H32N8O2/c1-34(2,3)44-33(43)41-20-24-17-25(41)19-40(24)23-7-4-6-22(16-23)29-12-15-36-32-30(26-8-5-9-28-27(26)18-37-38-28)31(39-42(29)32)21-10-13-35-14-11-21/h4-16,18,24-25H,17,19-20H2,1-3H3,(H,37,38)/t24-,25-/m0/s1
InChIKeyVSOFGRIPNUTPIJ-DQEYMECFSA-N
MW584.68 g/mol
LogP6.20
Rot. Bonds4

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

tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68666349) has the molecular formula C34H32N8O2 and a molecular weight of 584.68 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68666349
Molecular FormulaC34H32N8O2
Molecular Weight584.68 g/mol
Exact Mass584.26
IUPAC Nametert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c1
InChIInChI=1S/C34H32N8O2/c1-34(2,3)44-33(43)41-20-24-17-25(41)19-40(24)23-7-4-6-22(16-23)29-12-15-36-32-30(26-8-5-9-28-27(26)18-37-38-28)31(39-42(29)32)21-10-13-35-14-11-21/h4-16,18,24-25H,17,19-20H2,1-3H3,(H,37,38)/t24-,25-/m0/s1
InChIKeyVSOFGRIPNUTPIJ-DQEYMECFSA-N
XLogP6.20
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-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-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68666349) is tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c1.
What is the InChIKey of tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VSOFGRIPNUTPIJ-DQEYMECFSA-N. The full InChI is InChI=1S/C34H32N8O2/c1-34(2,3)44-33(43)41-20-24-17-25(41)19-40(24)23-7-4-6-22(16-23)29-12-15-36-32-30(26-8-5-9-28-27(26)18-37-38-28)31(39-42(29)32)21-10-13-35-14-11-21/h4-16,18,24-25H,17,19-20H2,1-3H3,(H,37,38)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 6.20, 4 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-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68666349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).