2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide

C24H25F3N8O — CID 66984922

IUPAC2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide
SMILESCc1cc(Nc2nc(C(NC(=O)CN3CCCCC3(F)F)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H25F3N8O/c1-15-13-19(32-31-15)28-22-18-5-4-12-35(18)33-23(30-22)21(16-6-8-17(25)9-7-16)29-20(36)14-34-11-3-2-10-24(34,26)27/h4-9,12-13,21H,2-3,10-11,14H2,1H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeyBPSQOXJLARDFEQ-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.93
Rot. Bonds7

About 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide

2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide (PubChem CID 66984922) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide
PubChem CID66984922
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide
SMILESCc1cc(Nc2nc(C(NC(=O)CN3CCCCC3(F)F)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H25F3N8O/c1-15-13-19(32-31-15)28-22-18-5-4-12-35(18)33-23(30-22)21(16-6-8-17(25)9-7-16)29-20(36)14-34-11-3-2-10-24(34,26)27/h4-9,12-13,21H,2-3,10-11,14H2,1H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeyBPSQOXJLARDFEQ-UHFFFAOYSA-N
XLogP3.93
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide?
The IUPAC name of 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide (CID 66984922) is 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide is Cc1cc(Nc2nc(C(NC(=O)CN3CCCCC3(F)F)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide?
The InChIKey is BPSQOXJLARDFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-15-13-19(32-31-15)28-22-18-5-4-12-35(18)33-23(30-22)21(16-6-8-17(25)9-7-16)29-20(36)14-34-11-3-2-10-24(34,26)27/h4-9,12-13,21H,2-3,10-11,14H2,1H3,(H,29,36)(H2,28,30,31,32,33).
What are the key properties of 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide?
2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide has a molecular weight of 498.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide is sourced from PubChem (CID 66984922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).