1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C26H26F4N8O3 — CID 23653489

IUPAC1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1
InChIInChI=1S/C26H26F4N8O3/c1-40-13-17-20(12-37-6-8-41-9-7-37)38-23(24(31)33-14-34-38)22(17)15-2-3-19(18(27)10-15)35-25(39)36-21-11-16(4-5-32-21)26(28,29)30/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,31,33,34)(H2,32,35,36,39)
InChIKeyZLBNTSPXMURWSH-UHFFFAOYSA-N
MW574.54 g/mol
LogP4.15
Rot. Bonds7

About 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 23653489) has the molecular formula C26H26F4N8O3 and a molecular weight of 574.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID23653489
Molecular FormulaC26H26F4N8O3
Molecular Weight574.54 g/mol
Exact Mass574.21
IUPAC Name1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1
InChIInChI=1S/C26H26F4N8O3/c1-40-13-17-20(12-37-6-8-41-9-7-37)38-23(24(31)33-14-34-38)22(17)15-2-3-19(18(27)10-15)35-25(39)36-21-11-16(4-5-32-21)26(28,29)30/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,31,33,34)(H2,32,35,36,39)
InChIKeyZLBNTSPXMURWSH-UHFFFAOYSA-N
XLogP4.15
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 23653489) is 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1.
What is the InChIKey of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is ZLBNTSPXMURWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N8O3/c1-40-13-17-20(12-37-6-8-41-9-7-37)38-23(24(31)33-14-34-38)22(17)15-2-3-19(18(27)10-15)35-25(39)36-21-11-16(4-5-32-21)26(28,29)30/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,31,33,34)(H2,32,35,36,39).
What are the key properties of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 574.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 23653489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).