5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

C25H21N7O3S — CID 90386474

IUPAC5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H21N7O3S/c1-35-25-21(36(26,33)34)12-18(13-28-25)23-29-24(31-14-17-8-5-10-27-20(17)15-31)22-19(9-11-32(22)30-23)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H2,26,33,34)
InChIKeyIEFIVJDKXCPMEN-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.03
Rot. Bonds5

About 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (PubChem CID 90386474) has the molecular formula C25H21N7O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
PubChem CID90386474
Molecular FormulaC25H21N7O3S
Molecular Weight499.56 g/mol
Exact Mass499.14
IUPAC Name5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H21N7O3S/c1-35-25-21(36(26,33)34)12-18(13-28-25)23-29-24(31-14-17-8-5-10-27-20(17)15-31)22-19(9-11-32(22)30-23)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H2,26,33,34)
InChIKeyIEFIVJDKXCPMEN-UHFFFAOYSA-N
XLogP3.03
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (CID 90386474) is 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is IEFIVJDKXCPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3S/c1-35-25-21(36(26,33)34)12-18(13-28-25)23-29-24(31-14-17-8-5-10-27-20(17)15-31)22-19(9-11-32(22)30-23)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H2,26,33,34).
What are the key properties of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 499.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 90386474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).