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

C26H27F4N7O3 — CID 23652963

IUPAC1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCCNCc1c(COC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn12
InChIInChI=1S/C26H27F4N7O3/c1-39-10-9-32-12-21-18(13-40-2)22(23-24(31)33-14-34-37(21)23)15-3-6-17(7-4-15)35-25(38)36-20-11-16(26(28,29)30)5-8-19(20)27/h3-8,11,14,32H,9-10,12-13H2,1-2H3,(H2,31,33,34)(H2,35,36,38)
InChIKeyPDIBXSVRIKUBCW-UHFFFAOYSA-N
MW561.54 g/mol
LogP4.66
Rot. Bonds10

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

1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23652963) has the molecular formula C26H27F4N7O3 and a molecular weight of 561.54 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23652963
Molecular FormulaC26H27F4N7O3
Molecular Weight561.54 g/mol
Exact Mass561.21
IUPAC Name1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCCNCc1c(COC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn12
InChIInChI=1S/C26H27F4N7O3/c1-39-10-9-32-12-21-18(13-40-2)22(23-24(31)33-14-34-37(21)23)15-3-6-17(7-4-15)35-25(38)36-20-11-16(26(28,29)30)5-8-19(20)27/h3-8,11,14,32H,9-10,12-13H2,1-2H3,(H2,31,33,34)(H2,35,36,38)
InChIKeyPDIBXSVRIKUBCW-UHFFFAOYSA-N
XLogP4.66
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23652963) is 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCCNCc1c(COC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn12.
What is the InChIKey of 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is PDIBXSVRIKUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O3/c1-39-10-9-32-12-21-18(13-40-2)22(23-24(31)33-14-34-37(21)23)15-3-6-17(7-4-15)35-25(38)36-20-11-16(26(28,29)30)5-8-19(20)27/h3-8,11,14,32H,9-10,12-13H2,1-2H3,(H2,31,33,34)(H2,35,36,38).
What are the key properties of 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 561.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[(2-methoxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23652963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).