N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

C48H49F2N13O5 — CID 170770823

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770823) has the molecular formula C48H49F2N13O5 and a molecular weight of 926.00 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170770823
• Molecular Formula: C48H49F2N13O5
• Molecular Weight: 926.00 g/mol
• Exact Mass: 925.39
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C5CN(C(=O)c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C48H49F2N13O5/c1-3-68-35-22-37(43-32(23-51)25-53-63(43)28-35)31-5-9-41(52-24-31)60-14-11-48(12-15-60,55-45(65)38-21-33(49)6-8-39(38)50)29-58-16-18-59(19-17-58)34-26-61(27-34)46(66)30-4-7-36-40(20-30)57(2)56-44(36)62-13-10-42(64)54-47(62)67/h4-9,20-22,24-25,28,34H,3,10-19,26-27,29H2,1-2H3,(H,55,65)(H,54,64,67)
• InChIKey: IZEAOBZFRVGTIG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 189.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770823) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The canonical SMILES for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C5CN(C(=O)c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is IZEAOBZFRVGTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F2N13O5/c1-3-68-35-22-37(43-32(23-51)25-53-63(43)28-35)31-5-9-41(52-24-31)60-14-11-48(12-15-60,55-45(65)38-21-33(49)6-8-39(38)50)29-58-16-18-59(19-17-58)34-26-61(27-34)46(66)30-4-7-36-40(20-30)57(2)56-44(36)62-13-10-42(64)54-47(62)67/h4-9,20-22,24-25,28,34H,3,10-19,26-27,29H2,1-2H3,(H,55,65)(H,54,64,67).

What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 926.00 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-6-carbonyl]azetidin-3-yl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).