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

C28H27N7O3S — CID 123253071

IUPAC5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCCCc1ccccc1-c1ccn2nc(-c3cnc(OC)c(S(N)(=O)=O)c3)nc(N3Cc4cccnc4C3)c12
InChIInChI=1S/C28H27N7O3S/c1-3-7-18-8-4-5-10-21(18)22-11-13-35-25(22)27(34-16-19-9-6-12-30-23(19)17-34)32-26(33-35)20-14-24(39(29,36)37)28(38-2)31-15-20/h4-6,8-15H,3,7,16-17H2,1-2H3,(H2,29,36,37)
InChIKeyYKQSEPZTCBZJEP-UHFFFAOYSA-N
MW541.64 g/mol
LogP3.98
Rot. Bonds7

About 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[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-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (PubChem CID 123253071) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[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-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
PubChem CID123253071
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCCCc1ccccc1-c1ccn2nc(-c3cnc(OC)c(S(N)(=O)=O)c3)nc(N3Cc4cccnc4C3)c12
InChIInChI=1S/C28H27N7O3S/c1-3-7-18-8-4-5-10-21(18)22-11-13-35-25(22)27(34-16-19-9-6-12-30-23(19)17-34)32-26(33-35)20-14-24(39(29,36)37)28(38-2)31-15-20/h4-6,8-15H,3,7,16-17H2,1-2H3,(H2,29,36,37)
InChIKeyYKQSEPZTCBZJEP-UHFFFAOYSA-N
XLogP3.98
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ZAK inhibitor 6p
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4-((3-(6-Methoxypyridin-3-yl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)benzenesulfonamide
CID 44530411
1H-Imidazole-4-sulfonamide, N-(6-methoxy-3-pyridinyl)-1,2-dimethyl-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-
CID 25212177
2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 155548197
2-[5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]-8-methoxy-3,4-dihydro-1H-2,7-naphthyridine
CID 91799434
N-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 72376177
N-[(3-methoxyphenyl)methyl]-6-pyridin-3-ylimidazo[1,2-b]pyridazine-3-sulfonamide
CID 145973432
2,4-difluoro-N-[2-methoxy-5-[3-[1-(2-morpholin-4-ylethyl)triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 155523856
2,4-difluoro-N-[2-methoxy-5-[3-[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 155524929
N-[5-[3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]imidazo[1,2-a]pyridin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 155546452
2-[5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]-6-methoxy-3,4-dihydro-1H-2,7-naphthyridine
CID 91799437
US10221162, Example 451.0
CID 124085556

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[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-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (CID 123253071) is 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[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-(2-propylphenyl)pyrrolo[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-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is CCCc1ccccc1-c1ccn2nc(-c3cnc(OC)c(S(N)(=O)=O)c3)nc(N3Cc4cccnc4C3)c12.
What is the InChIKey of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is YKQSEPZTCBZJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-3-7-18-8-4-5-10-21(18)22-11-13-35-25(22)27(34-16-19-9-6-12-30-23(19)17-34)32-26(33-35)20-14-24(39(29,36)37)28(38-2)31-15-20/h4-6,8-15H,3,7,16-17H2,1-2H3,(H2,29,36,37).
What are the key properties of 5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(2-propylphenyl)pyrrolo[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-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 541.64 g/mol, XLogP of 3.98, 7 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-(2-propylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 123253071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).