tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H28N6O3 — CID 134436878

IUPACtert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOc1cc(-c2ccc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C25H28N6O3/c1-5-33-20-9-21(23-17(10-26)12-28-31(23)15-20)16-6-7-22(27-11-16)29-13-19-8-18(29)14-30(19)24(32)34-25(2,3)4/h6-7,9,11-12,15,18-19H,5,8,13-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyGSJIFMOTONNKDZ-OALUTQOASA-N
MW460.54 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134436878) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134436878
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Nametert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOc1cc(-c2ccc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C25H28N6O3/c1-5-33-20-9-21(23-17(10-26)12-28-31(23)15-20)16-6-7-22(27-11-16)29-13-19-8-18(29)14-30(19)24(32)34-25(2,3)4/h6-7,9,11-12,15,18-19H,5,8,13-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyGSJIFMOTONNKDZ-OALUTQOASA-N
XLogP3.86
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Selpercatinib
CID 134436906
tert-Butyl 3-(5-(3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl)pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 134435575
4-(6-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436703
US9133183, Example 1
CID 86270030
6-[5-[(2-methylpyrazol-3-yl)methoxy]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 117667709
US10023570, Example 674
CID 126740224
US10174027, Example 673
CID 126740374
US10144734, Example 206
CID 134434568
US10144734, Example 209
CID 134434689
US10144734, Example 348
CID 134434744
US10144734, Example 477
CID 134434793
US10144734, Example 522
CID 134434808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 134436878) is tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCOc1cc(-c2ccc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GSJIFMOTONNKDZ-OALUTQOASA-N. The full InChI is InChI=1S/C25H28N6O3/c1-5-33-20-9-21(23-17(10-26)12-28-31(23)15-20)16-6-7-22(27-11-16)29-13-19-8-18(29)14-30(19)24(32)34-25(2,3)4/h6-7,9,11-12,15,18-19H,5,8,13-14H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134436878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).