2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H20F2N6O2S — CID 118123961

IUPAC2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F
InChIInChI=1S/C25H20F2N6O2S/c1-36(34,35)20-13-17(14-29-21(20)23(26)27)24-31-25(30-15-18-9-5-6-11-28-18)22-19(10-12-33(22)32-24)16-7-3-2-4-8-16/h2-14,23H,15H2,1H3,(H,30,31,32)
InChIKeyQHKRYDNENFEFHT-UHFFFAOYSA-N
MW506.54 g/mol
LogP4.81
Rot. Bonds7

About 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118123961) has the molecular formula C25H20F2N6O2S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118123961
Molecular FormulaC25H20F2N6O2S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Name2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F
InChIInChI=1S/C25H20F2N6O2S/c1-36(34,35)20-13-17(14-29-21(20)23(26)27)24-31-25(30-15-18-9-5-6-11-28-18)22-19(10-12-33(22)32-24)16-7-3-2-4-8-16/h2-14,23H,15H2,1H3,(H,30,31,32)
InChIKeyQHKRYDNENFEFHT-UHFFFAOYSA-N
XLogP4.81
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118123961) is 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F.
What is the InChIKey of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QHKRYDNENFEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2S/c1-36(34,35)20-13-17(14-29-21(20)23(26)27)24-31-25(30-15-18-9-5-6-11-28-18)22-19(10-12-33(22)32-24)16-7-3-2-4-8-16/h2-14,23H,15H2,1H3,(H,30,31,32).
What are the key properties of 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 506.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118123961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).