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

C23H19F5N8O — CID 126484364

IUPAC3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESO=C(CCN1CC(F)(F)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C23H19F5N8O/c24-22(25)12-35(13-22)10-7-19(37)32-18-11-14(6-8-29-18)30-21-16-4-2-9-36(16)34-20(33-21)15-3-1-5-17(31-15)23(26,27)28/h1-6,8-9,11H,7,10,12-13H2,(H2,29,30,32,33,34,37)
InChIKeyICJRRCLAXMQPQY-UHFFFAOYSA-N
MW518.45 g/mol
LogP4.23
Rot. Bonds7

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

3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (PubChem CID 126484364) has the molecular formula C23H19F5N8O and a molecular weight of 518.45 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
PubChem CID126484364
Molecular FormulaC23H19F5N8O
Molecular Weight518.45 g/mol
Exact Mass518.16
IUPAC Name3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESO=C(CCN1CC(F)(F)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C23H19F5N8O/c24-22(25)12-35(13-22)10-7-19(37)32-18-11-14(6-8-29-18)30-21-16-4-2-9-36(16)34-20(33-21)15-3-1-5-17(31-15)23(26,27)28/h1-6,8-9,11H,7,10,12-13H2,(H2,29,30,32,33,34,37)
InChIKeyICJRRCLAXMQPQY-UHFFFAOYSA-N
XLogP4.23
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (CID 126484364) is 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is O=C(CCN1CC(F)(F)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is ICJRRCLAXMQPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N8O/c24-22(25)12-35(13-22)10-7-19(37)32-18-11-14(6-8-29-18)30-21-16-4-2-9-36(16)34-20(33-21)15-3-1-5-17(31-15)23(26,27)28/h1-6,8-9,11H,7,10,12-13H2,(H2,29,30,32,33,34,37).
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 518.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 126484364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).