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

C26H29F3N8O3 — CID 66827223

IUPAC1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCN(CCOC)Cc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)c2c(N)ncnn12
InChIInChI=1S/C26H29F3N8O3/c1-4-36(9-10-39-2)14-18-13-20(23-24(30)32-15-33-37(18)23)19-6-5-17(12-21(19)40-3)34-25(38)35-22-11-16(7-8-31-22)26(27,28)29/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H2,30,32,33)(H2,31,34,35,38)
InChIKeyXTDWRCBZTWNPAY-UHFFFAOYSA-N
MW558.57 g/mol
LogP4.51
Rot. Bonds10

About 1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 66827223) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]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-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID66827223
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Name1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCN(CCOC)Cc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)c2c(N)ncnn12
InChIInChI=1S/C26H29F3N8O3/c1-4-36(9-10-39-2)14-18-13-20(23-24(30)32-15-33-37(18)23)19-6-5-17(12-21(19)40-3)34-25(38)35-22-11-16(7-8-31-22)26(27,28)29/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H2,30,32,33)(H2,31,34,35,38)
InChIKeyXTDWRCBZTWNPAY-UHFFFAOYSA-N
XLogP4.51
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]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-[[ethyl(2-methoxyethyl)amino]methyl]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-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 66827223) is 1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]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-[[ethyl(2-methoxyethyl)amino]methyl]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-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CCN(CCOC)Cc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)c2c(N)ncnn12.
What is the InChIKey of 1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is XTDWRCBZTWNPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-4-36(9-10-39-2)14-18-13-20(23-24(30)32-15-33-37(18)23)19-6-5-17(12-21(19)40-3)34-25(38)35-22-11-16(7-8-31-22)26(27,28)29/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H2,30,32,33)(H2,31,34,35,38).
What are the key properties of 1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 558.57 g/mol, XLogP of 4.51, 10 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-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 66827223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).