cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate

C48H49FN14O6 — CID 169083386

About cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate

cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 169083386) has the molecular formula C48H49FN14O6 and a molecular weight of 937.01 g/mol. Its IUPAC name is cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 169083386
• Molecular Formula: C48H49FN14O6
• Molecular Weight: 937.01 g/mol
• Exact Mass: 936.39
• IUPAC Name: cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: N#COC(=O)c1cc2c(-c3ccc(N4CCC(c5ncccn5)CC4)nc3)nc(-c3cnn(C4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)cn2n1
• InChI: InChI=1S/C48H49FN14O6/c49-35-22-33(55-36-4-7-42(64)57-46(36)66)3-5-39(35)59-20-12-48(68,13-21-59)24-43(65)61-18-10-34(11-19-61)62-27-32(26-54-62)38-28-63-40(23-37(58-63)47(67)69-29-50)44(56-38)31-2-6-41(53-25-31)60-16-8-30(9-17-60)45-51-14-1-15-52-45/h1-3,5-6,14-15,22-23,25-28,30,34,36,55,68H,4,7-13,16-21,24H2,(H,57,64,66)
• InChIKey: DRRIQERPYNZUSD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 241.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.01
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 169083386) is cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate is N#COC(=O)c1cc2c(-c3ccc(N4CCC(c5ncccn5)CC4)nc3)nc(-c3cnn(C4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)cn2n1.

What is the InChIKey of cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is DRRIQERPYNZUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49FN14O6/c49-35-22-33(55-36-4-7-42(64)57-46(36)66)3-5-39(35)59-20-12-48(68,13-21-59)24-43(65)61-18-10-34(11-19-61)62-27-32(26-54-62)38-28-63-40(23-37(58-63)47(67)69-29-50)44(56-38)31-2-6-41(53-25-31)60-16-8-30(9-17-60)45-51-14-1-15-52-45/h1-3,5-6,14-15,22-23,25-28,30,34,36,55,68H,4,7-13,16-21,24H2,(H,57,64,66).

What are the key properties of cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate?

cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 937.01 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cyano 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 169083386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).