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

C24H25F3N8O2 — CID 58494352

IUPAC3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
SMILESCc1cc(Nc2nc(C(NC(=O)OCCCN3CC(F)(F)C3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H25F3N8O2/c1-15-12-19(32-31-15)28-21-18-4-2-10-35(18)33-22(30-21)20(16-5-7-17(25)8-6-16)29-23(36)37-11-3-9-34-13-24(26,27)14-34/h2,4-8,10,12,20H,3,9,11,13-14H2,1H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeySMYXPBSUTOUGQQ-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.80
Rot. Bonds9

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

3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate (PubChem CID 58494352) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
PubChem CID58494352
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
SMILESCc1cc(Nc2nc(C(NC(=O)OCCCN3CC(F)(F)C3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H25F3N8O2/c1-15-12-19(32-31-15)28-21-18-4-2-10-35(18)33-22(30-21)20(16-5-7-17(25)8-6-16)29-23(36)37-11-3-9-34-13-24(26,27)14-34/h2,4-8,10,12,20H,3,9,11,13-14H2,1H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeySMYXPBSUTOUGQQ-UHFFFAOYSA-N
XLogP3.80
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
The IUPAC name of 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate (CID 58494352) is 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate.
What is the SMILES notation for 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
The canonical SMILES for 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate is Cc1cc(Nc2nc(C(NC(=O)OCCCN3CC(F)(F)C3)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
The InChIKey is SMYXPBSUTOUGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-15-12-19(32-31-15)28-21-18-4-2-10-35(18)33-22(30-21)20(16-5-7-17(25)8-6-16)29-23(36)37-11-3-9-34-13-24(26,27)14-34/h2,4-8,10,12,20H,3,9,11,13-14H2,1H3,(H,29,36)(H2,28,30,31,32,33).
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate has a molecular weight of 514.51 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-1-yl)propyl N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate is sourced from PubChem (CID 58494352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).