1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C29H30F5N7O3 — CID 23653236

IUPAC1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C29H30F5N7O3/c1-15-10-40(11-16(2)44-15)12-24-19(13-43-3)25(26-27(35)36-14-37-41(24)26)17-4-7-22(21(31)8-17)38-28(42)39-23-9-18(29(32,33)34)5-6-20(23)30/h4-9,14-16H,10-13H2,1-3H3,(H2,35,36,37)(H2,38,39,42)/t15-,16+
InChIKeyQAXFOYDTFRGDJP-IYBDPMFKSA-N
MW619.60 g/mol
LogP5.68
Rot. Bonds7

About 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23653236) has the molecular formula C29H30F5N7O3 and a molecular weight of 619.60 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23653236
Molecular FormulaC29H30F5N7O3
Molecular Weight619.60 g/mol
Exact Mass619.23
IUPAC Name1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C29H30F5N7O3/c1-15-10-40(11-16(2)44-15)12-24-19(13-43-3)25(26-27(35)36-14-37-41(24)26)17-4-7-22(21(31)8-17)38-28(42)39-23-9-18(29(32,33)34)5-6-20(23)30/h4-9,14-16H,10-13H2,1-3H3,(H2,35,36,37)(H2,38,39,42)/t15-,16+
InChIKeyQAXFOYDTFRGDJP-IYBDPMFKSA-N
XLogP5.68
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[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-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23653236) is 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QAXFOYDTFRGDJP-IYBDPMFKSA-N. The full InChI is InChI=1S/C29H30F5N7O3/c1-15-10-40(11-16(2)44-15)12-24-19(13-43-3)25(26-27(35)36-14-37-41(24)26)17-4-7-22(21(31)8-17)38-28(42)39-23-9-18(29(32,33)34)5-6-20(23)30/h4-9,14-16H,10-13H2,1-3H3,(H2,35,36,37)(H2,38,39,42)/t15-,16+.
What are the key properties of 1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 619.60 g/mol, XLogP of 5.68, 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-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23653236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).