1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide

C50H56F2N12O5 — CID 170770840

About 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide

1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide (PubChem CID 170770840) has the molecular formula C50H56F2N12O5 and a molecular weight of 943.07 g/mol. Its IUPAC name is 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide
• PubChem CID: 170770840
• Molecular Formula: C50H56F2N12O5
• Molecular Weight: 943.07 g/mol
• Exact Mass: 942.45
• IUPAC Name: 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(NC(=O)c4cc(F)ccc4F)(C(=O)NCCCCCCCCCCNc4cccc5c(N6CCC(=O)NC6=O)nn(C)c45)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C50H56F2N12O5/c1-3-69-36-28-38(44-34(29-53)31-57-64(44)32-36)33-15-18-42(56-30-33)62-25-20-50(21-26-62,59-47(66)39-27-35(51)16-17-40(39)52)48(67)55-23-11-9-7-5-4-6-8-10-22-54-41-14-12-13-37-45(41)61(2)60-46(37)63-24-19-43(65)58-49(63)68/h12-18,27-28,30-32,54H,3-11,19-26H2,1-2H3,(H,55,67)(H,59,66)(H,58,65,68)
• InChIKey: FGHGFEZVAVNDEH-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 203.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.07
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide (CID 170770840) is 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide is CCOc1cc(-c2ccc(N3CCC(NC(=O)c4cc(F)ccc4F)(C(=O)NCCCCCCCCCCNc4cccc5c(N6CCC(=O)NC6=O)nn(C)c45)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide?

The InChIKey is FGHGFEZVAVNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2N12O5/c1-3-69-36-28-38(44-34(29-53)31-57-64(44)32-36)33-15-18-42(56-30-33)62-25-20-50(21-26-62,59-47(66)39-27-35(51)16-17-40(39)52)48(67)55-23-11-9-7-5-4-6-8-10-22-54-41-14-12-13-37-45(41)61(2)60-46(37)63-24-19-43(65)58-49(63)68/h12-18,27-28,30-32,54H,3-11,19-26H2,1-2H3,(H,55,67)(H,59,66)(H,58,65,68).

What are the key properties of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide?

1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide has a molecular weight of 943.07 g/mol, XLogP of 7.40, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide is sourced from PubChem (CID 170770840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).