tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate

C28H34N6O4 — CID 134436197

IUPACtert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate
SMILESCC(C)(O)COc1cc(-c2ccc(N3C[C@H]4C[C@@H](C3)C4NC(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H34N6O4/c1-27(2,3)38-26(35)32-24-18-8-19(24)14-33(13-18)23-7-6-17(11-30-23)22-9-21(37-16-28(4,5)36)15-34-25(22)20(10-29)12-31-34/h6-7,9,11-12,15,18-19,24,36H,8,13-14,16H2,1-5H3,(H,32,35)/t18-,19+,24?
InChIKeyUBLRLECFUDRCTE-QRQCMCJISA-N
MW518.62 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate

tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate (PubChem CID 134436197) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate
PubChem CID134436197
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Nametert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate
SMILESCC(C)(O)COc1cc(-c2ccc(N3C[C@H]4C[C@@H](C3)C4NC(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H34N6O4/c1-27(2,3)38-26(35)32-24-18-8-19(24)14-33(13-18)23-7-6-17(11-30-23)22-9-21(37-16-28(4,5)36)15-34-25(22)20(10-29)12-31-34/h6-7,9,11-12,15,18-19,24,36H,8,13-14,16H2,1-5H3,(H,32,35)/t18-,19+,24?
InChIKeyUBLRLECFUDRCTE-QRQCMCJISA-N
XLogP3.77
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate (CID 134436197) is tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate is CC(C)(O)COc1cc(-c2ccc(N3C[C@H]4C[C@@H](C3)C4NC(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
The InChIKey is UBLRLECFUDRCTE-QRQCMCJISA-N. The full InChI is InChI=1S/C28H34N6O4/c1-27(2,3)38-26(35)32-24-18-8-19(24)14-33(13-18)23-7-6-17(11-30-23)22-9-21(37-16-28(4,5)36)15-34-25(22)20(10-29)12-31-34/h6-7,9,11-12,15,18-19,24,36H,8,13-14,16H2,1-5H3,(H,32,35)/t18-,19+,24?.
What are the key properties of tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]carbamate is sourced from PubChem (CID 134436197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).