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[3.1.0]hexan-6-yl]carbamate

C27H32N6O4 — CID 155405985

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[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(O)COc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)31-23-20-13-32(14-21(20)23)22-7-6-16(10-29-22)19-8-18(36-15-27(4,5)35)12-33-24(19)17(9-28)11-30-33/h6-8,10-12,20-21,23,35H,13-15H2,1-5H3,(H,31,34)/t20-,21+,23?
InChIKeyBKMRYPBHJZTNGZ-TYABSZSSSA-N
MW504.59 g/mol
LogP3.38
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[3.1.0]hexan-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[3.1.0]hexan-6-yl]carbamate (PubChem CID 155405985) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 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[3.1.0]hexan-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[3.1.0]hexan-6-yl]carbamate
PubChem CID155405985
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
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[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(O)COc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)31-23-20-13-32(14-21(20)23)22-7-6-16(10-29-22)19-8-18(36-15-27(4,5)35)12-33-24(19)17(9-28)11-30-33/h6-8,10-12,20-21,23,35H,13-15H2,1-5H3,(H,31,34)/t20-,21+,23?
InChIKeyBKMRYPBHJZTNGZ-TYABSZSSSA-N
XLogP3.38
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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[3.1.0]hexan-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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[3.1.0]hexan-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[3.1.0]hexan-6-yl]carbamate (CID 155405985) 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[3.1.0]hexan-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[3.1.0]hexan-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[3.1.0]hexan-6-yl]carbamate is CC(C)(O)COc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)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[3.1.0]hexan-6-yl]carbamate?
The InChIKey is BKMRYPBHJZTNGZ-TYABSZSSSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)31-23-20-13-32(14-21(20)23)22-7-6-16(10-29-22)19-8-18(36-15-27(4,5)35)12-33-24(19)17(9-28)11-30-33/h6-8,10-12,20-21,23,35H,13-15H2,1-5H3,(H,31,34)/t20-,21+,23?.
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[3.1.0]hexan-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[3.1.0]hexan-6-yl]carbamate has a molecular weight of 504.59 g/mol, XLogP of 3.38, 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[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 155405985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).