1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C27H28F4N8OS — CID 87065257

IUPAC1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CN4CCN(SCC(F)(F)F)CC4)n4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H28F4N8OS/c1-17-2-7-22(28)23(12-17)36-26(40)35-19-5-3-18(4-6-19)21-13-20(39-24(21)25(32)33-16-34-39)14-37-8-10-38(11-9-37)41-15-27(29,30)31/h2-7,12-13,16H,8-11,14-15H2,1H3,(H2,32,33,34)(H2,35,36,40)
InChIKeyMXWSGARUBRHERJ-UHFFFAOYSA-N
MW588.64 g/mol
LogP5.40
Rot. Bonds7

About 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 87065257) has the molecular formula C27H28F4N8OS and a molecular weight of 588.64 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID87065257
Molecular FormulaC27H28F4N8OS
Molecular Weight588.64 g/mol
Exact Mass588.20
IUPAC Name1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CN4CCN(SCC(F)(F)F)CC4)n4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H28F4N8OS/c1-17-2-7-22(28)23(12-17)36-26(40)35-19-5-3-18(4-6-19)21-13-20(39-24(21)25(32)33-16-34-39)14-37-8-10-38(11-9-37)41-15-27(29,30)31/h2-7,12-13,16H,8-11,14-15H2,1H3,(H2,32,33,34)(H2,35,36,40)
InChIKeyMXWSGARUBRHERJ-UHFFFAOYSA-N
XLogP5.40
TPSA103.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 87065257) is 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CN4CCN(SCC(F)(F)F)CC4)n4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is MXWSGARUBRHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8OS/c1-17-2-7-22(28)23(12-17)36-26(40)35-19-5-3-18(4-6-19)21-13-20(39-24(21)25(32)33-16-34-39)14-37-8-10-38(11-9-37)41-15-27(29,30)31/h2-7,12-13,16H,8-11,14-15H2,1H3,(H2,32,33,34)(H2,35,36,40).
What are the key properties of 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 588.64 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 87065257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).