1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea

C45H48ClF3N12O6 — CID 169103182

About 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169103182) has the molecular formula C45H48ClF3N12O6 and a molecular weight of 945.40 g/mol. Its IUPAC name is 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
• PubChem CID: 169103182
• Molecular Formula: C45H48ClF3N12O6
• Molecular Weight: 945.40 g/mol
• Exact Mass: 944.35
• IUPAC Name: 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCCN2CCC(CN3CC4(C3)CN(c3cccc5c3N(C)C(=C=O)N5C3CCC(=C=O)NC3=C=O)C4)CC2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C45H48ClF3N12O6/c1-27(66-3)40-32(18-50-38-16-37(46)55-61(38)40)54-43(65)53-31-15-29(45(47,48)49)17-51-42(31)67-14-13-57-11-9-28(10-12-57)19-58-23-44(24-58)25-59(26-44)35-5-4-6-36-41(35)56(2)39(22-64)60(36)34-8-7-30(20-62)52-33(34)21-63/h4-6,15-18,27-28,34,52H,7-14,19,23-26H2,1-3H3,(H2,53,54,65)/t27-,34?/m0/s1
• InChIKey: KELXSLROFOMBLJ-DVRVPOOOSA-N
• XLogP: 5.17
• 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	945.40
LogP ≤ 5	5.17
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-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The IUPAC name of 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169103182) is 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

What is the SMILES notation for 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The canonical SMILES for 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCCN2CCC(CN3CC4(C3)CN(c3cccc5c3N(C)C(=C=O)N5C3CCC(=C=O)NC3=C=O)C4)CC2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The InChIKey is KELXSLROFOMBLJ-DVRVPOOOSA-N. The full InChI is InChI=1S/C45H48ClF3N12O6/c1-27(66-3)40-32(18-50-38-16-37(46)55-61(38)40)54-43(65)53-31-15-29(45(47,48)49)17-51-42(31)67-14-13-57-11-9-28(10-12-57)19-58-23-44(24-58)25-59(26-44)35-5-4-6-36-41(35)56(2)39(22-64)60(36)34-8-7-30(20-62)52-33(34)21-63/h4-6,15-18,27-28,34,52H,7-14,19,23-26H2,1-3H3,(H2,53,54,65)/t27-,34?/m0/s1.

What are the key properties of 1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

1-[2-[2-[4-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 945.40 g/mol, XLogP of 5.17, 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-[[2-[1-[2,6-bis(oxomethylidene)piperidin-3-yl]-3-methyl-2-(oxomethylidene)benzimidazol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169103182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).