tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C23H23BrN6O3 — CID 170699432

IUPACtert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H]2[C@@H]1CN2c1ccc(-c2cc(Br)cn3ncc(C#N)c23)cn1
InChIInChI=1S/C23H23BrN6O3/c1-23(2,3)33-22(32)28-12-18(31)21-17(28)11-29(21)19-5-4-13(8-26-19)16-6-15(24)10-30-20(16)14(7-25)9-27-30/h4-6,8-10,17-18,21,31H,11-12H2,1-3H3/t17-,18+,21+/m0/s1
InChIKeyNGYDVBNARFNCDQ-WAOWUJCRSA-N
MW511.38 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 170699432) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID170699432
Molecular FormulaC23H23BrN6O3
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC Nametert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H]2[C@@H]1CN2c1ccc(-c2cc(Br)cn3ncc(C#N)c23)cn1
InChIInChI=1S/C23H23BrN6O3/c1-23(2,3)33-22(32)28-12-18(31)21-17(28)11-29(21)19-5-4-13(8-26-19)16-6-15(24)10-30-20(16)14(7-25)9-27-30/h4-6,8-10,17-18,21,31H,11-12H2,1-3H3/t17-,18+,21+/m0/s1
InChIKeyNGYDVBNARFNCDQ-WAOWUJCRSA-N
XLogP3.20
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-6-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-(hydroxymethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 170699427
tert-butyl 4-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 155181405
6-bromo-4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296144
tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166928353
tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 155181186
6-bromo-4-[6-(4-deuterio-4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175764205
tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 155576271
tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 155576293
tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 162374027
tert-butyl 4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 134436929
6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171617923
4-[6-(4-amino-4-methylpiperidin-1-yl)-3-pyridinyl]-6-bromopyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[1-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde
CID 167570208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 170699432) is tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]2[C@@H]1CN2c1ccc(-c2cc(Br)cn3ncc(C#N)c23)cn1.
What is the InChIKey of tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NGYDVBNARFNCDQ-WAOWUJCRSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c1-23(2,3)33-22(32)28-12-18(31)21-17(28)11-29(21)19-5-4-13(8-26-19)16-6-15(24)10-30-20(16)14(7-25)9-27-30/h4-6,8-10,17-18,21,31H,11-12H2,1-3H3/t17-,18+,21+/m0/s1.
What are the key properties of tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 511.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,5R)-6-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxy-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 170699432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).