4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine

C26H22N6O3S — CID 118124123

IUPAC4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C26H22N6O3S/c1-35-26-22(36(2,33)34)13-19(14-28-26)24-29-25(31-15-18-9-6-11-27-21(18)16-31)23-20(10-12-32(23)30-24)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyKPQKPLLFWXIZMS-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.79
Rot. Bonds5

About 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118124123) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID118124123
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C26H22N6O3S/c1-35-26-22(36(2,33)34)13-19(14-28-26)24-29-25(31-15-18-9-6-11-27-21(18)16-31)23-20(10-12-32(23)30-24)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyKPQKPLLFWXIZMS-UHFFFAOYSA-N
XLogP3.79
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine (CID 118124123) is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine is COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.
What is the InChIKey of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is KPQKPLLFWXIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-35-26-22(36(2,33)34)13-19(14-28-26)24-29-25(31-15-18-9-6-11-27-21(18)16-31)23-20(10-12-32(23)30-24)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 498.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118124123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).