5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C23H17F2N7O2S — CID 90386071

IUPAC5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4F)ccn3n2)c1
InChIInChI=1S/C23H17F2N7O2S/c24-18-5-2-1-4-16(18)17-7-9-32-21(17)23(29-13-20-19(25)6-3-8-28-20)30-22(31-32)14-10-15(12-27-11-14)35(26,33)34/h1-12H,13H2,(H2,26,33,34)(H,29,30,31)
InChIKeyYFCKNQPCHUWTQI-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.39
Rot. Bonds6

About 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386071) has the molecular formula C23H17F2N7O2S and a molecular weight of 493.50 g/mol. Its IUPAC name is 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386071
Molecular FormulaC23H17F2N7O2S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC Name5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4F)ccn3n2)c1
InChIInChI=1S/C23H17F2N7O2S/c24-18-5-2-1-4-16(18)17-7-9-32-21(17)23(29-13-20-19(25)6-3-8-28-20)30-22(31-32)14-10-15(12-27-11-14)35(26,33)34/h1-12H,13H2,(H2,26,33,34)(H,29,30,31)
InChIKeyYFCKNQPCHUWTQI-UHFFFAOYSA-N
XLogP3.39
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386071) is 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4F)ccn3n2)c1.
What is the InChIKey of 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is YFCKNQPCHUWTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O2S/c24-18-5-2-1-4-16(18)17-7-9-32-21(17)23(29-13-20-19(25)6-3-8-28-20)30-22(31-32)14-10-15(12-27-11-14)35(26,33)34/h1-12H,13H2,(H2,26,33,34)(H,29,30,31).
What are the key properties of 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 493.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).