5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C24H21N7O3S — CID 78323352

IUPAC5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(-c2ccn3nc(-c4cncc(S(N)(=O)=O)c4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C24H21N7O3S/c1-34-19-7-5-16(6-8-19)21-9-11-31-22(21)24(28-14-18-4-2-3-10-27-18)29-23(30-31)17-12-20(15-26-13-17)35(25,32)33/h2-13,15H,14H2,1H3,(H2,25,32,33)(H,28,29,30)
InChIKeyXSVWHDKXBFIUAP-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.12
Rot. Bonds7

About 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 78323352) has the molecular formula C24H21N7O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID78323352
Molecular FormulaC24H21N7O3S
Molecular Weight487.55 g/mol
Exact Mass487.14
IUPAC Name5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(-c2ccn3nc(-c4cncc(S(N)(=O)=O)c4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C24H21N7O3S/c1-34-19-7-5-16(6-8-19)21-9-11-31-22(21)24(28-14-18-4-2-3-10-27-18)29-23(30-31)17-12-20(15-26-13-17)35(25,32)33/h2-13,15H,14H2,1H3,(H2,25,32,33)(H,28,29,30)
InChIKeyXSVWHDKXBFIUAP-UHFFFAOYSA-N
XLogP3.12
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 78323352) is 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is COc1ccc(-c2ccn3nc(-c4cncc(S(N)(=O)=O)c4)nc(NCc4ccccn4)c23)cc1.
What is the InChIKey of 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is XSVWHDKXBFIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S/c1-34-19-7-5-16(6-8-19)21-9-11-31-22(21)24(28-14-18-4-2-3-10-27-18)29-23(30-31)17-12-20(15-26-13-17)35(25,32)33/h2-13,15H,14H2,1H3,(H2,25,32,33)(H,28,29,30).
What are the key properties of 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 487.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methoxyphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 78323352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).