1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C28H28F5N7O2 — CID 90855043

IUPAC1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCC1CCCN1CCc1cc(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C28H28F5N7O2/c1-42-14-19-3-2-9-38(19)10-8-18-13-20(25-26(34)36-15-37-40(18)25)16-4-7-23(22(30)11-16)39(27(35)41)24-12-17(28(31,32)33)5-6-21(24)29/h4-7,11-13,15,19H,2-3,8-10,14H2,1H3,(H2,35,41)(H2,34,36,37)
InChIKeyRTPFIBWAKPULLC-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.15
Rot. Bonds8

About 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 90855043) has the molecular formula C28H28F5N7O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID90855043
Molecular FormulaC28H28F5N7O2
Molecular Weight589.57 g/mol
Exact Mass589.22
IUPAC Name1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCC1CCCN1CCc1cc(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C28H28F5N7O2/c1-42-14-19-3-2-9-38(19)10-8-18-13-20(25-26(34)36-15-37-40(18)25)16-4-7-23(22(30)11-16)39(27(35)41)24-12-17(28(31,32)33)5-6-21(24)29/h4-7,11-13,15,19H,2-3,8-10,14H2,1H3,(H2,35,41)(H2,34,36,37)
InChIKeyRTPFIBWAKPULLC-UHFFFAOYSA-N
XLogP5.15
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 90855043) is 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCC1CCCN1CCc1cc(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn12.
What is the InChIKey of 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is RTPFIBWAKPULLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O2/c1-42-14-19-3-2-9-38(19)10-8-18-13-20(25-26(34)36-15-37-40(18)25)16-4-7-23(22(30)11-16)39(27(35)41)24-12-17(28(31,32)33)5-6-21(24)29/h4-7,11-13,15,19H,2-3,8-10,14H2,1H3,(H2,35,41)(H2,34,36,37).
What are the key properties of 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 589.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90855043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).