1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

C52H60N14O5 — CID 162725915

About 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 162725915) has the molecular formula C52H60N14O5 and a molecular weight of 961.14 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
• PubChem CID: 162725915
• Molecular Formula: C52H60N14O5
• Molecular Weight: 961.14 g/mol
• Exact Mass: 960.49
• IUPAC Name: 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4ccc(N5CCN(C(=O)CC6(O)CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C52H60N14O5/c1-5-51(49(69)56-34(2)3)15-20-63(21-16-51)43-13-8-36(31-54-43)46-47-37(30-53)32-55-66(47)33-41(57-46)35-6-9-38(10-7-35)62-24-26-64(27-25-62)45(68)29-52(71)17-22-61(23-18-52)39-11-12-40-42(28-39)60(4)59-48(40)65-19-14-44(67)58-50(65)70/h6-13,28,31-34,71H,5,14-27,29H2,1-4H3,(H,56,69)(H,58,67,70)
• InChIKey: FITPJNMYZRPZGP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 213.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.14
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (CID 162725915) is 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4ccc(N5CCN(C(=O)CC6(O)CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The InChIKey is FITPJNMYZRPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N14O5/c1-5-51(49(69)56-34(2)3)15-20-63(21-16-51)43-13-8-36(31-54-43)46-47-37(30-53)32-55-66(47)33-41(57-46)35-6-9-38(10-7-35)62-24-26-64(27-25-62)45(68)29-52(71)17-22-61(23-18-52)39-11-12-40-42(28-39)60(4)59-48(40)65-19-14-44(67)58-50(65)70/h6-13,28,31-34,71H,5,14-27,29H2,1-4H3,(H,56,69)(H,58,67,70).

What are the key properties of 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 961.14 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-cyano-6-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 162725915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).