3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide

C22H20F3N7O — CID 126484379

IUPAC3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C22H20F3N7O/c1-13(2)11-19(33)29-18-12-14(8-9-26-18)27-21-16-6-4-10-32(16)31-20(30-21)15-5-3-7-17(28-15)22(23,24)25/h3-10,12-13H,11H2,1-2H3,(H2,26,27,29,30,31,33)
InChIKeyMIFOFXWJVYKBIM-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.93
Rot. Bonds6

About 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide

3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide (PubChem CID 126484379) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
PubChem CID126484379
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C22H20F3N7O/c1-13(2)11-19(33)29-18-12-14(8-9-26-18)27-21-16-6-4-10-32(16)31-20(30-21)15-5-3-7-17(28-15)22(23,24)25/h3-10,12-13H,11H2,1-2H3,(H2,26,27,29,30,31,33)
InChIKeyMIFOFXWJVYKBIM-UHFFFAOYSA-N
XLogP4.93
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide (CID 126484379) is 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide is CC(C)CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
The InChIKey is MIFOFXWJVYKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-13(2)11-19(33)29-18-12-14(8-9-26-18)27-21-16-6-4-10-32(16)31-20(30-21)15-5-3-7-17(28-15)22(23,24)25/h3-10,12-13H,11H2,1-2H3,(H2,26,27,29,30,31,33).
What are the key properties of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide?
3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide has a molecular weight of 455.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide is sourced from PubChem (CID 126484379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).