N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide

C20H29IN4O3S — CID 126486887

About N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide

N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (PubChem CID 126486887) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
• PubChem CID: 126486887
• Molecular Formula: C20H29IN4O3S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
• SMILES: C[C@H]1[C@@H](COc2cc3nnc(NS(C)(=O)=O)n3cc2C2CC2)CC[C@@H](I)C1(C)C
• InChI: InChI=1S/C20H29IN4O3S/c1-12-14(7-8-17(21)20(12,2)3)11-28-16-9-18-22-23-19(24-29(4,26)27)25(18)10-15(16)13-5-6-13/h9-10,12-14,17H,5-8,11H2,1-4H3,(H,23,24)/t12-,14+,17+/m0/s1
• InChIKey: GWKHOMPXFHFKQS-DXCKQFNASA-N
• XLogP: 4.23
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?

The IUPAC name of N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (CID 126486887) is N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?

The canonical SMILES for N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is C[C@H]1[C@@H](COc2cc3nnc(NS(C)(=O)=O)n3cc2C2CC2)CC[C@@H](I)C1(C)C.

What is the InChIKey of N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?

The InChIKey is GWKHOMPXFHFKQS-DXCKQFNASA-N. The full InChI is InChI=1S/C20H29IN4O3S/c1-12-14(7-8-17(21)20(12,2)3)11-28-16-9-18-22-23-19(24-29(4,26)27)25(18)10-15(16)13-5-6-13/h9-10,12-14,17H,5-8,11H2,1-4H3,(H,23,24)/t12-,14+,17+/m0/s1.

What are the key properties of N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?

N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide has a molecular weight of 532.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 126486887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).