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

C23H22F3N7 — CID 126484209

IUPAC5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C23H22F3N7/c1-15-3-2-4-19(28-15)21-30-22(29-18-5-9-27-13-17(18)24)20-16(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)
InChIKeyLWZPXLVAGAAYNV-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.61
Rot. Bonds5

About 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methyl-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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484209) has the molecular formula C23H22F3N7 and a molecular weight of 453.47 g/mol. Its IUPAC name is 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methyl-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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484209
Molecular FormulaC23H22F3N7
Molecular Weight453.47 g/mol
Exact Mass453.19
IUPAC Name5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C23H22F3N7/c1-15-3-2-4-19(28-15)21-30-22(29-18-5-9-27-13-17(18)24)20-16(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)
InChIKeyLWZPXLVAGAAYNV-UHFFFAOYSA-N
XLogP4.61
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methyl-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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484209) is 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methyl-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-methyl-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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cccc(-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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LWZPXLVAGAAYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7/c1-15-3-2-4-19(28-15)21-30-22(29-18-5-9-27-13-17(18)24)20-16(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-methyl-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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 453.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).