6-[(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 135262291

IUPAC6-[(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)c3cc(CN4CCC(F)(F)CC4)cn3n2)n1
InChIInChI=1S/C23H22F3N7O/c1-34-20-4-2-3-18(28-20)21-30-22(29-17-5-8-27-12-16(17)24)19-11-15(14-33(19)31-21)13-32-9-6-23(25,26)7-10-32/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,27,29,30,31)
InChIKeyIIACECDWFPHIQY-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.31
Rot. Bonds6

About 6-[(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

6-[(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 135262291) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-[(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 Name6-[(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 CID135262291
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name6-[(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)c3cc(CN4CCC(F)(F)CC4)cn3n2)n1
InChIInChI=1S/C23H22F3N7O/c1-34-20-4-2-3-18(28-20)21-30-22(29-17-5-8-27-12-16(17)24)19-11-15(14-33(19)31-21)13-32-9-6-23(25,26)7-10-32/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,27,29,30,31)
InChIKeyIIACECDWFPHIQY-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 6-[(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 6-[(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 135262291) is 6-[(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 6-[(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 6-[(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)c3cc(CN4CCC(F)(F)CC4)cn3n2)n1.
What is the InChIKey of 6-[(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 IIACECDWFPHIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-34-20-4-2-3-18(28-20)21-30-22(29-17-5-8-27-12-16(17)24)19-11-15(14-33(19)31-21)13-32-9-6-23(25,26)7-10-32/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,27,29,30,31).
What are the key properties of 6-[(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?
6-[(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 6-[(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 135262291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).