N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide

C24H25FN4O3 — CID 174289295

IUPACN-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
SMILESO=C(c1cn(CC2OCC3(CC3)CO2)nn1)N(c1ccc(C#CC2CC2)cc1F)C1CC1
InChIInChI=1S/C24H25FN4O3/c25-19-11-17(4-3-16-1-2-16)5-8-21(19)29(18-6-7-18)23(30)20-12-28(27-26-20)13-22-31-14-24(9-10-24)15-32-22/h5,8,11-12,16,18,22H,1-2,6-7,9-10,13-15H2
InChIKeyVKXJMGJCBTYZKR-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.14
Rot. Bonds5

About N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide

N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide (PubChem CID 174289295) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
PubChem CID174289295
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
SMILESO=C(c1cn(CC2OCC3(CC3)CO2)nn1)N(c1ccc(C#CC2CC2)cc1F)C1CC1
InChIInChI=1S/C24H25FN4O3/c25-19-11-17(4-3-16-1-2-16)5-8-21(19)29(18-6-7-18)23(30)20-12-28(27-26-20)13-22-31-14-24(9-10-24)15-32-22/h5,8,11-12,16,18,22H,1-2,6-7,9-10,13-15H2
InChIKeyVKXJMGJCBTYZKR-UHFFFAOYSA-N
XLogP3.14
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide (CID 174289295) is N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide is O=C(c1cn(CC2OCC3(CC3)CO2)nn1)N(c1ccc(C#CC2CC2)cc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
The InChIKey is VKXJMGJCBTYZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c25-19-11-17(4-3-16-1-2-16)5-8-21(19)29(18-6-7-18)23(30)20-12-28(27-26-20)13-22-31-14-24(9-10-24)15-32-22/h5,8,11-12,16,18,22H,1-2,6-7,9-10,13-15H2.
What are the key properties of N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 174289295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).