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

C28H30N8O3 — CID 170699427

About 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

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 (PubChem CID 170699427) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170699427
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 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
• SMILES: Cn1cc(-c2cc(-c3ccc(N4C[C@H]5[C@@H]4C(CO)CN5C(=O)OC(C)(C)C)nc3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C28H30N8O3/c1-28(2,3)39-27(38)34-13-21(16-37)26-23(34)15-35(26)24-6-5-17(9-30-24)22-7-18(20-11-31-33(4)12-20)14-36-25(22)19(8-29)10-32-36/h5-7,9-12,14,21,23,26,37H,13,15-16H2,1-4H3/t21?,23-,26-/m0/s1
• InChIKey: RZNMBFIUWCIORX-ILGAZBQRSA-N
• XLogP: 3.08
• TPSA: 124.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc(-c2cc(-c3ccc(N4C[C@H]5[C@@H]4C(CO)CN5C(=O)OC(C)(C)C)nc3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of 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?

The InChIKey is RZNMBFIUWCIORX-ILGAZBQRSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-28(2,3)39-27(38)34-13-21(16-37)26-23(34)15-35(26)24-6-5-17(9-30-24)22-7-18(20-11-31-33(4)12-20)14-36-25(22)19(8-29)10-32-36/h5-7,9-12,14,21,23,26,37H,13,15-16H2,1-4H3/t21?,23-,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 526.60 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170699427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).