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

C25H25F3N8O3 — CID 59232235

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cc(NC(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1cc(CN2CCOCC2)n2ncnc(N)c12
InChIInChI=1S/C25H25F3N8O3/c1-38-20-11-16(33-24(37)34-21-10-15(4-5-30-21)25(26,27)28)2-3-18(20)19-12-17(13-35-6-8-39-9-7-35)36-22(19)23(29)31-14-32-36/h2-5,10-12,14H,6-9,13H2,1H3,(H2,29,31,32)(H2,30,33,34,37)
InChIKeyFJBPPEMNEJNUBR-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]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 59232235) 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]-3-methoxyphenyl]-3-[4-(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]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID59232235
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]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cc(NC(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1cc(CN2CCOCC2)n2ncnc(N)c12
InChIInChI=1S/C25H25F3N8O3/c1-38-20-11-16(33-24(37)34-21-10-15(4-5-30-21)25(26,27)28)2-3-18(20)19-12-17(13-35-6-8-39-9-7-35)36-22(19)23(29)31-14-32-36/h2-5,10-12,14H,6-9,13H2,1H3,(H2,29,31,32)(H2,30,33,34,37)
InChIKeyFJBPPEMNEJNUBR-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]-3-methoxyphenyl]-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-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(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]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 59232235) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(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]-3-methoxyphenyl]-3-[4-(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]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is COc1cc(NC(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1cc(CN2CCOCC2)n2ncnc(N)c12.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is FJBPPEMNEJNUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3/c1-38-20-11-16(33-24(37)34-21-10-15(4-5-30-21)25(26,27)28)2-3-18(20)19-12-17(13-35-6-8-39-9-7-35)36-22(19)23(29)31-14-32-36/h2-5,10-12,14H,6-9,13H2,1H3,(H2,29,31,32)(H2,30,33,34,37).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(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]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 59232235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).