5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C25H21FN6O2S — CID 78321782

IUPAC5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(Nc1nc(-c2cncc(S(N)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1
InChIInChI=1S/C25H21FN6O2S/c1-16(17-7-9-20(26)10-8-17)29-25-23-22(18-5-3-2-4-6-18)11-12-32(23)31-24(30-25)19-13-21(15-28-14-19)35(27,33)34/h2-16H,1H3,(H2,27,33,34)(H,29,30,31)
InChIKeyMBFDFWDCIUSYGF-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.42
Rot. Bonds6

About 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 78321782) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID78321782
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Name5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(Nc1nc(-c2cncc(S(N)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1
InChIInChI=1S/C25H21FN6O2S/c1-16(17-7-9-20(26)10-8-17)29-25-23-22(18-5-3-2-4-6-18)11-12-32(23)31-24(30-25)19-13-21(15-28-14-19)35(27,33)34/h2-16H,1H3,(H2,27,33,34)(H,29,30,31)
InChIKeyMBFDFWDCIUSYGF-UHFFFAOYSA-N
XLogP4.42
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 78321782) is 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is CC(Nc1nc(-c2cncc(S(N)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccc(F)cc1.
What is the InChIKey of 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is MBFDFWDCIUSYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c1-16(17-7-9-20(26)10-8-17)29-25-23-22(18-5-3-2-4-6-18)11-12-32(23)31-24(30-25)19-13-21(15-28-14-19)35(27,33)34/h2-16H,1H3,(H2,27,33,34)(H,29,30,31).
What are the key properties of 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 488.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 78321782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).