tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H33FN6O2 — CID 68907968

IUPACtert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(Nc1cc(-n2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)c3ccc(F)cc32)ccn1)c1ccccc1
InChIInChI=1S/C30H33FN6O2/c1-19(20-8-6-5-7-9-20)33-27-16-22(12-13-32-27)37-26-14-21(31)10-11-25(26)28(34-37)35-17-24-15-23(35)18-36(24)29(38)39-30(2,3)4/h5-14,16,19,23-24H,15,17-18H2,1-4H3,(H,32,33)
InChIKeyFXQVIRSROWLYJA-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68907968) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68907968
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Nametert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(Nc1cc(-n2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)c3ccc(F)cc32)ccn1)c1ccccc1
InChIInChI=1S/C30H33FN6O2/c1-19(20-8-6-5-7-9-20)33-27-16-22(12-13-32-27)37-26-14-21(31)10-11-25(26)28(34-37)35-17-24-15-23(35)18-36(24)29(38)39-30(2,3)4/h5-14,16,19,23-24H,15,17-18H2,1-4H3,(H,32,33)
InChIKeyFXQVIRSROWLYJA-UHFFFAOYSA-N
XLogP5.93
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68907968) is tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(Nc1cc(-n2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)c3ccc(F)cc32)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FXQVIRSROWLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-19(20-8-6-5-7-9-20)33-27-16-22(12-13-32-27)37-26-14-21(31)10-11-25(26)28(34-37)35-17-24-15-23(35)18-36(24)29(38)39-30(2,3)4/h5-14,16,19,23-24H,15,17-18H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-fluoro-1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68907968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).