5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

C24H20FN7O3S — CID 90386169

IUPAC5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H20FN7O3S/c1-35-24-20(36(26,33)34)12-16(13-29-24)22-30-23(28-14-19-18(25)8-5-10-27-19)21-17(9-11-32(21)31-22)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,26,33,34)(H,28,30,31)
InChIKeyWJFXABCKXGHILZ-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.26
Rot. Bonds7

About 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (PubChem CID 90386169) has the molecular formula C24H20FN7O3S and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
PubChem CID90386169
Molecular FormulaC24H20FN7O3S
Molecular Weight505.54 g/mol
Exact Mass505.13
IUPAC Name5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H20FN7O3S/c1-35-24-20(36(26,33)34)12-16(13-29-24)22-30-23(28-14-19-18(25)8-5-10-27-19)21-17(9-11-32(21)31-22)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,26,33,34)(H,28,30,31)
InChIKeyWJFXABCKXGHILZ-UHFFFAOYSA-N
XLogP3.26
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (CID 90386169) is 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is WJFXABCKXGHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O3S/c1-35-24-20(36(26,33)34)12-16(13-29-24)22-30-23(28-14-19-18(25)8-5-10-27-19)21-17(9-11-32(21)31-22)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,26,33,34)(H,28,30,31).
What are the key properties of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 505.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 90386169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).