5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide

C24H18F2N6O2S — CID 86270205

IUPAC5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nnc(NCc3c(F)cccc3F)c3c(-c4ccccc4)ccn23)c1
InChIInChI=1S/C24H18F2N6O2S/c25-20-7-4-8-21(26)19(20)14-29-23-22-18(15-5-2-1-3-6-15)9-10-32(22)24(31-30-23)16-11-17(13-28-12-16)35(27,33)34/h1-13H,14H2,(H,29,30)(H2,27,33,34)
InChIKeyYTKWTFNPKHVGSN-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.00
Rot. Bonds6

About 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide

5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide (PubChem CID 86270205) has the molecular formula C24H18F2N6O2S and a molecular weight of 492.51 g/mol. Its IUPAC name is 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
PubChem CID86270205
Molecular FormulaC24H18F2N6O2S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Name5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nnc(NCc3c(F)cccc3F)c3c(-c4ccccc4)ccn23)c1
InChIInChI=1S/C24H18F2N6O2S/c25-20-7-4-8-21(26)19(20)14-29-23-22-18(15-5-2-1-3-6-15)9-10-32(22)24(31-30-23)16-11-17(13-28-12-16)35(27,33)34/h1-13H,14H2,(H,29,30)(H2,27,33,34)
InChIKeyYTKWTFNPKHVGSN-UHFFFAOYSA-N
XLogP4.00
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide (CID 86270205) is 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nnc(NCc3c(F)cccc3F)c3c(-c4ccccc4)ccn23)c1.
What is the InChIKey of 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The InChIKey is YTKWTFNPKHVGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O2S/c25-20-7-4-8-21(26)19(20)14-29-23-22-18(15-5-2-1-3-6-15)9-10-32(22)24(31-30-23)16-11-17(13-28-12-16)35(27,33)34/h1-13H,14H2,(H,29,30)(H2,27,33,34).
What are the key properties of 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide has a molecular weight of 492.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 86270205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).