N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C28H27F2N7O2S — CID 90386127

IUPACN-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F
InChIInChI=1S/C28H27F2N7O2S/c1-28(2,3)36-40(38,39)22-15-19(16-32-23(22)25(29)30)26-34-27(33-17-20-11-7-8-13-31-20)24-21(12-14-37(24)35-26)18-9-5-4-6-10-18/h4-16,25,36H,17H2,1-3H3,(H,33,34,35)
InChIKeyOQQJYSGPHSXRPF-UHFFFAOYSA-N
MW563.63 g/mol
LogP5.48
Rot. Bonds8

About N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386127) has the molecular formula C28H27F2N7O2S and a molecular weight of 563.63 g/mol. Its IUPAC name is N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386127
Molecular FormulaC28H27F2N7O2S
Molecular Weight563.63 g/mol
Exact Mass563.19
IUPAC NameN-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F
InChIInChI=1S/C28H27F2N7O2S/c1-28(2,3)36-40(38,39)22-15-19(16-32-23(22)25(29)30)26-34-27(33-17-20-11-7-8-13-31-20)24-21(12-14-37(24)35-26)18-9-5-4-6-10-18/h4-16,25,36H,17H2,1-3H3,(H,33,34,35)
InChIKeyOQQJYSGPHSXRPF-UHFFFAOYSA-N
XLogP5.48
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386127) is N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cnc1C(F)F.
What is the InChIKey of N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is OQQJYSGPHSXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2S/c1-28(2,3)36-40(38,39)22-15-19(16-32-23(22)25(29)30)26-34-27(33-17-20-11-7-8-13-31-20)24-21(12-14-37(24)35-26)18-9-5-4-6-10-18/h4-16,25,36H,17H2,1-3H3,(H,33,34,35).
What are the key properties of N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 563.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).