5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide

C26H22FN7O — CID 142417433

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
SMILESC#C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIInChI=1S/C26H22FN7O/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16/h1,4-6,11-14,16-17H,7-10H2,2H3,(H,29,30,35)/t17-/m1/s1
InChIKeySCZXIFDUERAPNF-QGZVFWFLSA-N
MW467.51 g/mol
LogP4.22
Rot. Bonds5

About 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide (PubChem CID 142417433) has the molecular formula C26H22FN7O and a molecular weight of 467.51 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
PubChem CID142417433
Molecular FormulaC26H22FN7O
Molecular Weight467.51 g/mol
Exact Mass467.19
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
SMILESC#C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIInChI=1S/C26H22FN7O/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16/h1,4-6,11-14,16-17H,7-10H2,2H3,(H,29,30,35)/t17-/m1/s1
InChIKeySCZXIFDUERAPNF-QGZVFWFLSA-N
XLogP4.22
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide 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 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide (CID 142417433) is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide is C#C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
The InChIKey is SCZXIFDUERAPNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22FN7O/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16/h1,4-6,11-14,16-17H,7-10H2,2H3,(H,29,30,35)/t17-/m1/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide has a molecular weight of 467.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 142417433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).