1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C45H50ClF3N12O6 — CID 175947976

About 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 175947976) has the molecular formula C45H50ClF3N12O6 and a molecular weight of 947.42 g/mol. Its IUPAC name is 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
• PubChem CID: 175947976
• Molecular Formula: C45H50ClF3N12O6
• Molecular Weight: 947.42 g/mol
• Exact Mass: 946.36
• IUPAC Name: 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
• SMILES: COC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCCN2CCC(N(C)C3CCN(c4cccc5c4N(C)C(=C=O)N5C4CCC(=C=O)NC4=C=O)CC3)CC2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C45H50ClF3N12O6/c1-27(66-4)41-33(23-50-39-21-38(46)55-61(39)41)54-44(65)53-32-20-28(45(47,48)49)22-51-43(32)67-19-18-58-14-10-30(11-15-58)56(2)31-12-16-59(17-13-31)36-6-5-7-37-42(36)57(3)40(26-64)60(37)35-9-8-29(24-62)52-34(35)25-63/h5-7,20-23,27,30-31,35,52H,8-19H2,1-4H3,(H2,53,54,65)
• InChIKey: YGHGTGGHOSXGMQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 182.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.42
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The IUPAC name of 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 175947976) is 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

What is the SMILES notation for 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The canonical SMILES for 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is COC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCCN2CCC(N(C)C3CCN(c4cccc5c4N(C)C(=C=O)N5C4CCC(=C=O)NC4=C=O)CC3)CC2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The InChIKey is YGHGTGGHOSXGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF3N12O6/c1-27(66-4)41-33(23-50-39-21-38(46)55-61(39)41)54-44(65)53-32-20-28(45(47,48)49)22-51-43(32)67-19-18-58-14-10-30(11-15-58)56(2)31-12-16-59(17-13-31)36-6-5-7-37-42(36)57(3)40(26-64)60(37)35-9-8-29(24-62)52-34(35)25-63/h5-7,20-23,27,30-31,35,52H,8-19H2,1-4H3,(H2,53,54,65).

What are the key properties of 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 947.42 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[[1-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]piperidin-4-yl]-methylamino]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 175947976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).