1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

C20H16F3N7O2 — CID 150398039

IUPAC1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H16F3N7O2/c1-32-13-9-30-17(18(24)25-10-26-30)16(13)11-5-7-12(8-6-11)27-19(31)29-15-4-2-3-14(28-15)20(21,22)23/h2-10H,1H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyHDDXCLHMJRHKIG-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 150398039) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID150398039
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H16F3N7O2/c1-32-13-9-30-17(18(24)25-10-26-30)16(13)11-5-7-12(8-6-11)27-19(31)29-15-4-2-3-14(28-15)20(21,22)23/h2-10H,1H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyHDDXCLHMJRHKIG-UHFFFAOYSA-N
XLogP4.04
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 143155939
4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 59231993
1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 59232186
4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 162604491
4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 69387843
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 174524934
1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 174524958
1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
CID 59232079
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(2-propan-2-ylphenyl)urea
CID 174511106
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
CID 174511006
ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 66786237
4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 90392175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 150398039) is 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is COc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is HDDXCLHMJRHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-32-13-9-30-17(18(24)25-10-26-30)16(13)11-5-7-12(8-6-11)27-19(31)29-15-4-2-3-14(28-15)20(21,22)23/h2-10H,1H3,(H2,24,25,26)(H2,27,28,29,31).
What are the key properties of 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 443.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 150398039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).