tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate

C28H33N9O2 — CID 126752988

About tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 126752988) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate
• PubChem CID: 126752988
• Molecular Formula: C28H33N9O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate
• SMILES: Cn1cc(-c2cc(-c3ccc(N4CCN(CCNC(=O)OC(C)(C)C)CC4)nc3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)30-7-8-35-9-11-36(12-10-35)25-6-5-20(15-31-25)24-13-21(23-17-32-34(4)18-23)19-37-26(24)22(14-29)16-33-37/h5-6,13,15-19H,7-12H2,1-4H3,(H,30,38)
• InChIKey: OGDHJPVFZYKIKH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 116.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate (CID 126752988) is tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate is Cn1cc(-c2cc(-c3ccc(N4CCN(CCNC(=O)OC(C)(C)C)CC4)nc3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?

The InChIKey is OGDHJPVFZYKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)30-7-8-35-9-11-36(12-10-35)25-6-5-20(15-31-25)24-13-21(23-17-32-34(4)18-23)19-37-26(24)22(14-29)16-33-37/h5-6,13,15-19H,7-12H2,1-4H3,(H,30,38).

What are the key properties of tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 527.63 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 126752988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).