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

C25H25F3N8O3 — CID 59232126

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H25F3N8O3/c1-38-19-11-15(5-6-18(19)32-24(37)34-21-4-2-3-20(33-21)25(26,27)28)17-12-16(13-35-7-9-39-10-8-35)36-22(17)23(29)30-14-31-36/h2-6,11-12,14H,7-10,13H2,1H3,(H2,29,30,31)(H2,32,33,34,37)
InChIKeySVNMYFLFADXAKL-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.88
Rot. Bonds6

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 59232126) has the molecular formula C25H25F3N8O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID59232126
Molecular FormulaC25H25F3N8O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H25F3N8O3/c1-38-19-11-15(5-6-18(19)32-24(37)34-21-4-2-3-20(33-21)25(26,27)28)17-12-16(13-35-7-9-39-10-8-35)36-22(17)23(29)30-14-31-36/h2-6,11-12,14H,7-10,13H2,1H3,(H2,29,30,31)(H2,32,33,34,37)
InChIKeySVNMYFLFADXAKL-UHFFFAOYSA-N
XLogP3.88
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 59232126) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is COc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is SVNMYFLFADXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3/c1-38-19-11-15(5-6-18(19)32-24(37)34-21-4-2-3-20(33-21)25(26,27)28)17-12-16(13-35-7-9-39-10-8-35)36-22(17)23(29)30-14-31-36/h2-6,11-12,14H,7-10,13H2,1H3,(H2,29,30,31)(H2,32,33,34,37).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 542.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 59232126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).