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

C28H28F5N7O3 — CID 23652472

IUPAC1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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)ncnn2c1CN1CCOCC1C
InChIInChI=1S/C28H28F5N7O3/c1-15-12-43-8-7-39(15)11-23-18(13-42-2)24(25-26(34)35-14-36-40(23)25)16-3-6-21(20(30)9-16)37-27(41)38-22-10-17(28(31,32)33)4-5-19(22)29/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H2,34,35,36)(H2,37,38,41)
InChIKeyHYFOVHPWFGIUKI-UHFFFAOYSA-N
MW605.57 g/mol
LogP5.29
Rot. Bonds7

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

1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23652472) has the molecular formula C28H28F5N7O3 and a molecular weight of 605.57 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23652472
Molecular FormulaC28H28F5N7O3
Molecular Weight605.57 g/mol
Exact Mass605.22
IUPAC Name1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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)ncnn2c1CN1CCOCC1C
InChIInChI=1S/C28H28F5N7O3/c1-15-12-43-8-7-39(15)11-23-18(13-42-2)24(25-26(34)35-14-36-40(23)25)16-3-6-21(20(30)9-16)37-27(41)38-22-10-17(28(31,32)33)4-5-19(22)29/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H2,34,35,36)(H2,37,38,41)
InChIKeyHYFOVHPWFGIUKI-UHFFFAOYSA-N
XLogP5.29
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.57
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23652472) is 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]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)ncnn2c1CN1CCOCC1C.
What is the InChIKey of 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is HYFOVHPWFGIUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O3/c1-15-12-43-8-7-39(15)11-23-18(13-42-2)24(25-26(34)35-14-36-40(23)25)16-3-6-21(20(30)9-16)37-27(41)38-22-10-17(28(31,32)33)4-5-19(22)29/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H2,34,35,36)(H2,37,38,41).
What are the key properties of 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 605.57 g/mol, XLogP of 5.29, 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-6-(methoxymethyl)-7-[(3-methylmorpholin-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23652472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).