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

C42H35F8N13 — CID 160773891

IUPAC2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1ccn2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12.Fc1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2ccc(CN3CCC(F)(F)CC3)c12
InChIInChI=1S/C23H20F5N7.C19H15F3N6/c24-15-12-29-8-4-16(15)31-22-19-14(13-34-10-6-23(27,28)7-11-34)5-9-35(19)33-21(32-22)18-3-1-2-17(30-18)20(25)26;1-2-11-7-9-28-16(11)19(25-13-6-8-23-10-12(13)20)26-18(27-28)15-5-3-4-14(24-15)17(21)22/h1-5,8-9,12,20H,6-7,10-11,13H2,(H,29,31,32,33);3-10,17H,2H2,1H3,(H,23,25,26,27)
InChIKeyRZRLSEDVBZLHTG-UHFFFAOYSA-N
MW873.82 g/mol
LogP9.81
Rot. Bonds11

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

2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 160773891) has the molecular formula C42H35F8N13 and a molecular weight of 873.82 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID160773891
Molecular FormulaC42H35F8N13
Molecular Weight873.82 g/mol
Exact Mass873.30
IUPAC Name2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1ccn2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12.Fc1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2ccc(CN3CCC(F)(F)CC3)c12
InChIInChI=1S/C23H20F5N7.C19H15F3N6/c24-15-12-29-8-4-16(15)31-22-19-14(13-34-10-6-23(27,28)7-11-34)5-9-35(19)33-21(32-22)18-3-1-2-17(30-18)20(25)26;1-2-11-7-9-28-16(11)19(25-13-6-8-23-10-12(13)20)26-18(27-28)15-5-3-4-14(24-15)17(21)22/h1-5,8-9,12,20H,6-7,10-11,13H2,(H,29,31,32,33);3-10,17H,2H2,1H3,(H,23,25,26,27)
InChIKeyRZRLSEDVBZLHTG-UHFFFAOYSA-N
XLogP9.81
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.82
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 160773891) is 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCc1ccn2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12.Fc1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2ccc(CN3CCC(F)(F)CC3)c12.
What is the InChIKey of 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RZRLSEDVBZLHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N7.C19H15F3N6/c24-15-12-29-8-4-16(15)31-22-19-14(13-34-10-6-23(27,28)7-11-34)5-9-35(19)33-21(32-22)18-3-1-2-17(30-18)20(25)26;1-2-11-7-9-28-16(11)19(25-13-6-8-23-10-12(13)20)26-18(27-28)15-5-3-4-14(24-15)17(21)22/h1-5,8-9,12,20H,6-7,10-11,13H2,(H,29,31,32,33);3-10,17H,2H2,1H3,(H,23,25,26,27).
What are the key properties of 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 873.82 g/mol, XLogP of 9.81, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-2-pyridinyl]-5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[6-(difluoromethyl)-2-pyridinyl]-5-ethyl-N-(3-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 160773891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).