2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine

C24H22F3N7O — CID 145236208

IUPAC2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
SMILESCOCC(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1)=C1CCC1
InChIInChI=1S/C24H22F3N7O/c1-35-14-18(15-5-2-6-15)31-21-13-16(10-11-28-21)29-23-19-8-4-12-34(19)33-22(32-23)17-7-3-9-20(30-17)24(25,26)27/h3-4,7-13H,2,5-6,14H2,1H3,(H2,28,29,31,32,33)
InChIKeyGEBKYPDMUVSEAD-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.45
Rot. Bonds7

About 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine

2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine (PubChem CID 145236208) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
PubChem CID145236208
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
SMILESCOCC(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1)=C1CCC1
InChIInChI=1S/C24H22F3N7O/c1-35-14-18(15-5-2-6-15)31-21-13-16(10-11-28-21)29-23-19-8-4-12-34(19)33-22(32-23)17-7-3-9-20(30-17)24(25,26)27/h3-4,7-13H,2,5-6,14H2,1H3,(H2,28,29,31,32,33)
InChIKeyGEBKYPDMUVSEAD-UHFFFAOYSA-N
XLogP5.45
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
The IUPAC name of 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine (CID 145236208) is 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine is COCC(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1)=C1CCC1.
What is the InChIKey of 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
The InChIKey is GEBKYPDMUVSEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-35-14-18(15-5-2-6-15)31-21-13-16(10-11-28-21)29-23-19-8-4-12-34(19)33-22(32-23)17-7-3-9-20(30-17)24(25,26)27/h3-4,7-13H,2,5-6,14H2,1H3,(H2,28,29,31,32,33).
What are the key properties of 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine has a molecular weight of 481.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine is sourced from PubChem (CID 145236208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).