1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C26H25F6N7O2 — CID 143480286

IUPAC1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCN1C=Nn2c(CN3CCOCC3)cc(-c3cc(F)c(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3F)c2C1N
InChIInChI=1S/C26H25F6N7O2/c1-37-13-34-39-15(12-38-4-6-41-7-5-38)9-17(23(39)24(37)33)16-10-21(29)22(11-20(16)28)36-25(40)35-14-2-3-19(27)18(8-14)26(30,31)32/h2-3,8-11,13,24H,4-7,12,33H2,1H3,(H2,35,36,40)
InChIKeyQXIWXORHFGBGCT-UHFFFAOYSA-N
MW581.52 g/mol
LogP4.76
Rot. Bonds5

About 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 143480286) has the molecular formula C26H25F6N7O2 and a molecular weight of 581.52 g/mol. Its IUPAC name is 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID143480286
Molecular FormulaC26H25F6N7O2
Molecular Weight581.52 g/mol
Exact Mass581.20
IUPAC Name1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCN1C=Nn2c(CN3CCOCC3)cc(-c3cc(F)c(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3F)c2C1N
InChIInChI=1S/C26H25F6N7O2/c1-37-13-34-39-15(12-38-4-6-41-7-5-38)9-17(23(39)24(37)33)16-10-21(29)22(11-20(16)28)36-25(40)35-14-2-3-19(27)18(8-14)26(30,31)32/h2-3,8-11,13,24H,4-7,12,33H2,1H3,(H2,35,36,40)
InChIKeyQXIWXORHFGBGCT-UHFFFAOYSA-N
XLogP4.76
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.52
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 143480286) is 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is CN1C=Nn2c(CN3CCOCC3)cc(-c3cc(F)c(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3F)c2C1N.
What is the InChIKey of 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is QXIWXORHFGBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N7O2/c1-37-13-34-39-15(12-38-4-6-41-7-5-38)9-17(23(39)24(37)33)16-10-21(29)22(11-20(16)28)36-25(40)35-14-2-3-19(27)18(8-14)26(30,31)32/h2-3,8-11,13,24H,4-7,12,33H2,1H3,(H2,35,36,40).
What are the key properties of 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 581.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143480286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).