N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide

C22H22F2N4O3 — CID 174288566

IUPACN-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1c(F)cc(C#CC2CC2)cc1F
InChIInChI=1S/C22H22F2N4O3/c1-27(20-16(23)8-15(9-17(20)24)5-4-14-2-3-14)21(29)18-10-28(26-25-18)11-19-30-12-22(6-7-22)13-31-19/h8-10,14,19H,2-3,6-7,11-13H2,1H3
InChIKeyRYLONCOBWIROSX-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.75
Rot. Bonds4

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

N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 174288566) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID174288566
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC NameN-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1c(F)cc(C#CC2CC2)cc1F
InChIInChI=1S/C22H22F2N4O3/c1-27(20-16(23)8-15(9-17(20)24)5-4-14-2-3-14)21(29)18-10-28(26-25-18)11-19-30-12-22(6-7-22)13-31-19/h8-10,14,19H,2-3,6-7,11-13H2,1H3
InChIKeyRYLONCOBWIROSX-UHFFFAOYSA-N
XLogP2.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (CID 174288566) is N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is CN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1c(F)cc(C#CC2CC2)cc1F.
What is the InChIKey of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is RYLONCOBWIROSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-27(20-16(23)8-15(9-17(20)24)5-4-14-2-3-14)21(29)18-10-28(26-25-18)11-19-30-12-22(6-7-22)13-31-19/h8-10,14,19H,2-3,6-7,11-13H2,1H3.
What are the key properties of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 174288566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).