5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane

C46H39Br2Cl2N9O3S — CID 161342417

About 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane (PubChem CID 161342417) has the molecular formula C46H39Br2Cl2N9O3S and a molecular weight of 1028.66 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

• Compound Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane
• PubChem CID: 161342417
• Molecular Formula: C46H39Br2Cl2N9O3S
• Molecular Weight: 1028.66 g/mol
• Exact Mass: 1025.06
• IUPAC Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane
• SMILES: C.Clc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)nc4)nc3)c2c1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1.O=Cc1ccc(Br)nc1
• InChI: InChI=1S/C20H16BrClN4.C19H15ClN4O2S.C6H4BrNO.CH4/c21-19-6-3-13(9-24-19)1-4-17-5-2-14(10-23-17)7-15-11-25-20-18(15)8-16(22)12-26-20;20-15-9-17-14(8-13-6-7-18(21)22-10-13)12-24(19(17)23-11-15)27(25,26)16-4-2-1-3-5-16;7-6-2-1-5(4-9)3-8-6;/h2-3,5-6,8-12H,1,4,7H2,(H,25,26);1-7,9-12H,8H2,(H2,21,22);1-4H;1H4
• InChIKey: VMVQZDPAPDPUKO-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 175.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.66
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane?

The IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane (CID 161342417) is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane.

What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane?

The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane is C.Clc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)nc4)nc3)c2c1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1.O=Cc1ccc(Br)nc1.

What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane?

The InChIKey is VMVQZDPAPDPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4.C19H15ClN4O2S.C6H4BrNO.CH4/c21-19-6-3-13(9-24-19)1-4-17-5-2-14(10-23-17)7-15-11-25-20-18(15)8-16(22)12-26-20;20-15-9-17-14(8-13-6-7-18(21)22-10-13)12-24(19(17)23-11-15)27(25,26)16-4-2-1-3-5-16;7-6-2-1-5(4-9)3-8-6;/h2-3,5-6,8-12H,1,4,7H2,(H,25,26);1-7,9-12H,8H2,(H2,21,22);1-4H;1H4.

What are the key properties of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane?

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane has a molecular weight of 1028.66 g/mol, XLogP of 10.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;6-bromopyridine-3-carbaldehyde;3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 161342417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).