tert-butyl N-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]-2-oxoethyl]carbamate

C32H39N9O3 — CID 126740126

About tert-butyl N-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]-2-oxoethyl]carbamate

tert-butyl N-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]-2-oxoethyl]carbamate (PubChem CID 126740126) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is tert-butyl N-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]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-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]-2-oxoethyl]carbamate
• PubChem CID: 126740126
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: tert-butyl N-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]-2-oxoethyl]carbamate
• SMILES: Cn1cc(-c2cc(-c3ccc(N4CCN(C(=O)CN(C(=O)OC(C)(C)C)C(C)(C)C)CC4)nc3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C32H39N9O3/c1-31(2,3)40(30(43)44-32(4,5)6)21-28(42)39-12-10-38(11-13-39)27-9-8-22(16-34-27)26-14-23(25-18-35-37(7)19-25)20-41-29(26)24(15-33)17-36-41/h8-9,14,16-20H,10-13,21H2,1-7H3
• InChIKey: AKHNACUHJKMLRP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 124.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-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]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-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]-2-oxoethyl]carbamate (CID 126740126) is tert-butyl N-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]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-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]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-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]-2-oxoethyl]carbamate is Cn1cc(-c2cc(-c3ccc(N4CCN(C(=O)CN(C(=O)OC(C)(C)C)C(C)(C)C)CC4)nc3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of tert-butyl N-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]-2-oxoethyl]carbamate?

The InChIKey is AKHNACUHJKMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-31(2,3)40(30(43)44-32(4,5)6)21-28(42)39-12-10-38(11-13-39)27-9-8-22(16-34-27)26-14-23(25-18-35-37(7)19-25)20-41-29(26)24(15-33)17-36-41/h8-9,14,16-20H,10-13,21H2,1-7H3.

What are the key properties of tert-butyl N-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]-2-oxoethyl]carbamate?

tert-butyl N-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]-2-oxoethyl]carbamate has a molecular weight of 597.72 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-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]-2-oxoethyl]carbamate is sourced from PubChem (CID 126740126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).