1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide

C45H46F2N8O6 — CID 174288478

IUPAC1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide
SMILESCc1cc(C#CC2CC2C2CC2C#Cc2ccc(F)c(N(C)C(=O)c3cn(CC4OCC5(CC5)CO4)nn3)c2)cc(F)c1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C45H46F2N8O6/c1-27-14-29(15-35(47)41(27)53(3)43(57)37-20-55(51-49-37)22-40-60-25-45(12-13-45)26-61-40)5-8-31-18-33(31)32-17-30(32)7-4-28-6-9-34(46)38(16-28)52(2)42(56)36-19-54(50-48-36)21-39-58-23-44(10-11-44)24-59-39/h6,9,14-16,19-20,30-33,39-40H,10-13,17-18,21-26H2,1-3H3
InChIKeyRPWRGUUUWYHYRI-UHFFFAOYSA-N
MW832.91 g/mol
LogP4.99
Rot. Bonds9

About 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide

1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide (PubChem CID 174288478) has the molecular formula C45H46F2N8O6 and a molecular weight of 832.91 g/mol. Its IUPAC name is 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide
PubChem CID174288478
Molecular FormulaC45H46F2N8O6
Molecular Weight832.91 g/mol
Exact Mass832.35
IUPAC Name1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide
SMILESCc1cc(C#CC2CC2C2CC2C#Cc2ccc(F)c(N(C)C(=O)c3cn(CC4OCC5(CC5)CO4)nn3)c2)cc(F)c1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C45H46F2N8O6/c1-27-14-29(15-35(47)41(27)53(3)43(57)37-20-55(51-49-37)22-40-60-25-45(12-13-45)26-61-40)5-8-31-18-33(31)32-17-30(32)7-4-28-6-9-34(46)38(16-28)52(2)42(56)36-19-54(50-48-36)21-39-58-23-44(10-11-44)24-59-39/h6,9,14-16,19-20,30-33,39-40H,10-13,17-18,21-26H2,1-3H3
InChIKeyRPWRGUUUWYHYRI-UHFFFAOYSA-N
XLogP4.99
TPSA138.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.91
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide (CID 174288478) is 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide is Cc1cc(C#CC2CC2C2CC2C#Cc2ccc(F)c(N(C)C(=O)c3cn(CC4OCC5(CC5)CO4)nn3)c2)cc(F)c1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1.
What is the InChIKey of 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide?
The InChIKey is RPWRGUUUWYHYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N8O6/c1-27-14-29(15-35(47)41(27)53(3)43(57)37-20-55(51-49-37)22-40-60-25-45(12-13-45)26-61-40)5-8-31-18-33(31)32-17-30(32)7-4-28-6-9-34(46)38(16-28)52(2)42(56)36-19-54(50-48-36)21-39-58-23-44(10-11-44)24-59-39/h6,9,14-16,19-20,30-33,39-40H,10-13,17-18,21-26H2,1-3H3.
What are the key properties of 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide?
1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide has a molecular weight of 832.91 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 174288478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).