(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C23H24N8O — CID 171511726

IUPAC(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2[C@@H]3CCC[C@@]2(c2ncnn2C)C3)cc1-c1ncc2cccn2n1
InChIInChI=1S/C23H24N8O/c1-15-7-8-16(11-19(15)20-24-13-18-6-4-10-30(18)28-20)27-22(32)31-17-5-3-9-23(31,12-17)21-25-14-26-29(21)2/h4,6-8,10-11,13-14,17H,3,5,9,12H2,1-2H3,(H,27,32)/t17-,23+/m1/s1
InChIKeyLLGLTCZCEOZQBC-HXOBKFHXSA-N
MW428.50 g/mol
LogP3.52
Rot. Bonds3

About (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 171511726) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID171511726
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2[C@@H]3CCC[C@@]2(c2ncnn2C)C3)cc1-c1ncc2cccn2n1
InChIInChI=1S/C23H24N8O/c1-15-7-8-16(11-19(15)20-24-13-18-6-4-10-30(18)28-20)27-22(32)31-17-5-3-9-23(31,12-17)21-25-14-26-29(21)2/h4,6-8,10-11,13-14,17H,3,5,9,12H2,1-2H3,(H,27,32)/t17-,23+/m1/s1
InChIKeyLLGLTCZCEOZQBC-HXOBKFHXSA-N
XLogP3.52
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-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 (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 171511726) is (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2[C@@H]3CCC[C@@]2(c2ncnn2C)C3)cc1-c1ncc2cccn2n1.
What is the InChIKey of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is LLGLTCZCEOZQBC-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H24N8O/c1-15-7-8-16(11-19(15)20-24-13-18-6-4-10-30(18)28-20)27-22(32)31-17-5-3-9-23(31,12-17)21-25-14-26-29(21)2/h4,6-8,10-11,13-14,17H,3,5,9,12H2,1-2H3,(H,27,32)/t17-,23+/m1/s1.
What are the key properties of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 171511726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).