1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile

C24H17F2IN4O2S — CID 135227118

About 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile

1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile (PubChem CID 135227118) has the molecular formula C24H17F2IN4O2S and a molecular weight of 590.39 g/mol. Its IUPAC name is 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile
• PubChem CID: 135227118
• Molecular Formula: C24H17F2IN4O2S
• Molecular Weight: 590.39 g/mol
• Exact Mass: 590.01
• IUPAC Name: 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile
• SMILES: [H]/N=S(/c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3I)c1)C1(C#N)CC1
• InChI: InChI=1S/C24H17F2IN4O2S/c1-30-12-18(16-6-9-31(27)22(16)23(30)32)17-11-15(34(29)24(13-28)7-8-24)3-5-20(17)33-21-4-2-14(25)10-19(21)26/h2-6,9-12,29H,7-8H2,1H3
• InChIKey: VODMVSHGBHKCDE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 83.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.39
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile (CID 135227118) is 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile is [H]/N=S(/c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3I)c1)C1(C#N)CC1.

What is the InChIKey of 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile?

The InChIKey is VODMVSHGBHKCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2IN4O2S/c1-30-12-18(16-6-9-31(27)22(16)23(30)32)17-11-15(34(29)24(13-28)7-8-24)3-5-20(17)33-21-4-2-14(25)10-19(21)26/h2-6,9-12,29H,7-8H2,1H3.

What are the key properties of 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile?

1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile has a molecular weight of 590.39 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 135227118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).