5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H22F3N7O — CID 126484154

IUPAC5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C23H22F3N7O/c1-34-19-4-2-3-18(28-19)21-30-22(29-17-5-9-27-13-16(17)24)20-15(6-10-33(20)31-21)14-32-11-7-23(25,26)8-12-32/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,29,30,31)
InChIKeyYWVHMJIHIPLVNX-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.31
Rot. Bonds6

About 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484154) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484154
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C23H22F3N7O/c1-34-19-4-2-3-18(28-19)21-30-22(29-17-5-9-27-13-16(17)24)20-15(6-10-33(20)31-21)14-32-11-7-23(25,26)8-12-32/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,29,30,31)
InChIKeyYWVHMJIHIPLVNX-UHFFFAOYSA-N
XLogP4.31
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484154) is 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1.
What is the InChIKey of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YWVHMJIHIPLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-34-19-4-2-3-18(28-19)21-30-22(29-17-5-9-27-13-16(17)24)20-15(6-10-33(20)31-21)14-32-11-7-23(25,26)8-12-32/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,29,30,31).
What are the key properties of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 469.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).