6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C27H30N6O3S — CID 167341226

About 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 167341226) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 167341226
• Molecular Formula: C27H30N6O3S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.21
• IUPAC Name: 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCC(NS(C)(=O)=O)CC3)n(Cc3cccc4ccccc34)c2n1
• InChI: InChI=1S/C27H30N6O3S/c1-37(35,36)32-21-12-10-20(11-13-21)30-27(34)24-15-18-9-14-23(25(28)29)31-26(18)33(24)16-19-7-4-6-17-5-2-3-8-22(17)19/h2-9,14-15,20-21,32H,10-13,16H2,1H3,(H3,28,29)(H,30,34)
• InChIKey: TWJLNGVEJXDXJG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 142.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 167341226) is 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCC(NS(C)(=O)=O)CC3)n(Cc3cccc4ccccc34)c2n1.

What is the InChIKey of 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is TWJLNGVEJXDXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-37(35,36)32-21-12-10-20(11-13-21)30-27(34)24-15-18-9-14-23(25(28)29)31-26(18)33(24)16-19-7-4-6-17-5-2-3-8-22(17)19/h2-9,14-15,20-21,32H,10-13,16H2,1H3,(H3,28,29)(H,30,34).

What are the key properties of 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 167341226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).