4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide

C67H89F2N13O8 — CID 171637965

About 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide

4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide (PubChem CID 171637965) has the molecular formula C67H89F2N13O8 and a molecular weight of 1242.53 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
• PubChem CID: 171637965
• Molecular Formula: C67H89F2N13O8
• Molecular Weight: 1242.53 g/mol
• Exact Mass: 1241.69
• IUPAC Name: 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCN2CCN(Cc3ccc(-c4c(NCN(C=O)CC5(O)CCN(C(=O)CCc6ccccc6)CC5)c(C)nn4C)cn3)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)F
• InChI: InChI=1S/C67H89F2N13O8/c1-50-64(73-48-80(49-83)47-67(86)23-29-81(30-24-67)63(84)20-15-51-10-6-5-7-11-51)65(77(3)75-50)53-16-18-55(72-44-53)45-79-33-31-78(32-34-79)35-37-89-39-41-90-40-38-88-36-26-71-66(85)52-17-19-59(61(42-52)87-4)70-25-9-12-56-43-57-58(74-54-21-27-76(2)28-22-54)13-8-14-60(57)82(56)46-62(68)69/h5-8,10-11,13-14,16-19,42-44,49,54,62,70,73-74,86H,15,20-41,45-48H2,1-4H3,(H,71,85)
• InChIKey: YWXVUGAXBAWEFD-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 208.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide?

The IUPAC name of 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide (CID 171637965) is 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide?

The canonical SMILES for 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide is COc1cc(C(=O)NCCOCCOCCOCCN2CCN(Cc3ccc(-c4c(NCN(C=O)CC5(O)CCN(C(=O)CCc6ccccc6)CC5)c(C)nn4C)cn3)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)F.

What is the InChIKey of 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide?

The InChIKey is YWXVUGAXBAWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H89F2N13O8/c1-50-64(73-48-80(49-83)47-67(86)23-29-81(30-24-67)63(84)20-15-51-10-6-5-7-11-51)65(77(3)75-50)53-16-18-55(72-44-53)45-79-33-31-78(32-34-79)35-37-89-39-41-90-40-38-88-36-26-71-66(85)52-17-19-59(61(42-52)87-4)70-25-9-12-56-43-57-58(74-54-21-27-76(2)28-22-54)13-8-14-60(57)82(56)46-62(68)69/h5-8,10-11,13-14,16-19,42-44,49,54,62,70,73-74,86H,15,20-41,45-48H2,1-4H3,(H,71,85).

What are the key properties of 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide?

4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide has a molecular weight of 1242.53 g/mol, XLogP of 6.40, 32 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,2-difluoroethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-N-[2-[2-[2-[2-[4-[[5-[4-[[formyl-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]amino]methylamino]-1,3-dimethylpyrazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 171637965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).