5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide

About 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide

5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide (PubChem CID 139364520) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name	5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide
PubChem CID	139364520
Molecular Formula	C22H23F3N8O3
Molecular Weight	504.47 g/mol
Exact Mass	504.18
IUPAC Name	5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide
SMILES	COc1ncc(-c2cc(CN3CC(F)(F)C3)c3c(N)ncnn23)cc1C(=O)NC1CN(C=O)CC1F
InChI	InChI=1S/C22H23F3N8O3/c1-36-21-14(20(35)30-16-7-31(11-34)6-15(16)23)2-12(4-27-21)17-3-13(5-32-8-22(24,25)9-32)18-19(26)28-10-29-33(17)18/h2-4,10-11,15-16H,5-9H2,1H3,(H,30,35)(H2,26,28,29)
InChIKey	KZSVYZFDAVPHLB-UHFFFAOYSA-N
XLogP	0.74
TPSA	130.98 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide (CID 139364520) is 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(CN3CC(F)(F)C3)c3c(N)ncnn23)cc1C(=O)NC1CN(C=O)CC1F.

What is the InChIKey of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

The InChIKey is KZSVYZFDAVPHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O3/c1-36-21-14(20(35)30-16-7-31(11-34)6-15(16)23)2-12(4-27-21)17-3-13(5-32-8-22(24,25)9-32)18-19(26)28-10-29-33(17)18/h2-4,10-11,15-16H,5-9H2,1H3,(H,30,35)(H2,26,28,29).

What are the key properties of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139364520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).