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

C34H31FN8O2 — CID 66878244

IUPACtert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(-c2ccn3nc(-c4ccncc4)c(-c4ccc(F)c5[nH]ncc45)c3n2)cc1
InChIInChI=1S/C34H31FN8O2/c1-34(2,3)45-33(44)42-19-23-16-24(42)18-41(23)22-6-4-20(5-7-22)28-12-15-43-32(38-28)29(30(40-43)21-10-13-36-14-11-21)25-8-9-27(35)31-26(25)17-37-39-31/h4-15,17,23-24H,16,18-19H2,1-3H3,(H,37,39)
InChIKeyFCNQTJGSDHTWCY-UHFFFAOYSA-N
MW602.67 g/mol
LogP6.34
Rot. Bonds4

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

tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66878244) has the molecular formula C34H31FN8O2 and a molecular weight of 602.67 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66878244
Molecular FormulaC34H31FN8O2
Molecular Weight602.67 g/mol
Exact Mass602.26
IUPAC Nametert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(-c2ccn3nc(-c4ccncc4)c(-c4ccc(F)c5[nH]ncc45)c3n2)cc1
InChIInChI=1S/C34H31FN8O2/c1-34(2,3)45-33(44)42-19-23-16-24(42)18-41(23)22-6-4-20(5-7-22)28-12-15-43-32(38-28)29(30(40-43)21-10-13-36-14-11-21)25-8-9-27(35)31-26(25)17-37-39-31/h4-15,17,23-24H,16,18-19H2,1-3H3,(H,37,39)
InChIKeyFCNQTJGSDHTWCY-UHFFFAOYSA-N
XLogP6.34
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66878244) is tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(-c2ccn3nc(-c4ccncc4)c(-c4ccc(F)c5[nH]ncc45)c3n2)cc1.
What is the InChIKey of tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FCNQTJGSDHTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN8O2/c1-34(2,3)45-33(44)42-19-23-16-24(42)18-41(23)22-6-4-20(5-7-22)28-12-15-43-32(38-28)29(30(40-43)21-10-13-36-14-11-21)25-8-9-27(35)31-26(25)17-37-39-31/h4-15,17,23-24H,16,18-19H2,1-3H3,(H,37,39).
What are the key properties of tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 602.67 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66878244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).