N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

C40H42F2N8O4 — CID 170770809

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-(2-oxospiro[3.3]heptane-6-carbonyl)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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770809) has the molecular formula C40H42F2N8O4 and a molecular weight of 736.82 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-(2-oxospiro[3.3]heptane-6-carbonyl)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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170770809
• Molecular Formula: C40H42F2N8O4
• Molecular Weight: 736.82 g/mol
• Exact Mass: 736.33
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(CC(=O)C6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C40H42F2N8O4/c1-2-54-31-16-32(36-28(21-43)23-45-50(36)24-31)26-3-6-35(44-22-26)48-9-7-40(8-10-48,46-37(52)33-15-29(41)4-5-34(33)42)25-47-11-13-49(14-12-47)38(53)27-17-39(18-27)19-30(51)20-39/h3-6,15-16,22-24,27H,2,7-14,17-20,25H2,1H3,(H,46,52)
• InChIKey: IEEIVBPNYGUSCE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 136.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2-oxospiro[3.3]heptane-6-carbonyl)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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770809) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-(2-oxospiro[3.3]heptane-6-carbonyl)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-(2-oxospiro[3.3]heptane-6-carbonyl)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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(CC(=O)C6)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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is IEEIVBPNYGUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N8O4/c1-2-54-31-16-32(36-28(21-43)23-45-50(36)24-31)26-3-6-35(44-22-26)48-9-7-40(8-10-48,46-37(52)33-15-29(41)4-5-34(33)42)25-47-11-13-49(14-12-47)38(53)27-17-39(18-27)19-30(51)20-39/h3-6,15-16,22-24,27H,2,7-14,17-20,25H2,1H3,(H,46,52).

What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-(2-oxospiro[3.3]heptane-6-carbonyl)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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 736.82 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-oxospiro[3.3]heptane-6-carbonyl)piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).