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

C23H18FN7O2S — CID 90386123

IUPAC5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H18FN7O2S/c24-19-7-4-9-27-20(19)14-28-23-21-18(15-5-2-1-3-6-15)8-10-31(21)30-22(29-23)16-11-17(13-26-12-16)34(25,32)33/h1-13H,14H2,(H2,25,32,33)(H,28,29,30)
InChIKeyMMZFHWWRGRMUAP-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.25
Rot. Bonds6

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

5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386123) has the molecular formula C23H18FN7O2S and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386123
Molecular FormulaC23H18FN7O2S
Molecular Weight475.51 g/mol
Exact Mass475.12
IUPAC Name5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H18FN7O2S/c24-19-7-4-9-27-20(19)14-28-23-21-18(15-5-2-1-3-6-15)8-10-31(21)30-22(29-23)16-11-17(13-26-12-16)34(25,32)33/h1-13H,14H2,(H2,25,32,33)(H,28,29,30)
InChIKeyMMZFHWWRGRMUAP-UHFFFAOYSA-N
XLogP3.25
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386123) is 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-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]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is MMZFHWWRGRMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O2S/c24-19-7-4-9-27-20(19)14-28-23-21-18(15-5-2-1-3-6-15)8-10-31(21)30-22(29-23)16-11-17(13-26-12-16)34(25,32)33/h1-13H,14H2,(H2,25,32,33)(H,28,29,30).
What are the key properties of 5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-[(3-fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 475.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyridine-3-sulfonamide is sourced from PubChem (CID 90386123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).