2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide

C20H23ClF2N6O5S — CID 159436679

About 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide

2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide (PubChem CID 159436679) has the molecular formula C20H23ClF2N6O5S and a molecular weight of 532.96 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide.

Molecular Properties

• Compound Name: 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide
• PubChem CID: 159436679
• Molecular Formula: C20H23ClF2N6O5S
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.11
• IUPAC Name: 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide
• SMILES: COc1cccc(C(=O)NN/C(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)=N/C2CC2(F)F)n1
• InChI: InChI=1S/C20H23ClF2N6O5S/c1-11(17(34-3)18-24-8-12(21)9-25-18)35(31,32)10-15(27-14-7-20(14,22)23)28-29-19(30)13-5-4-6-16(26-13)33-2/h4-6,8-9,11,14,17H,7,10H2,1-3H3,(H,27,28)(H,29,30)/t11-,14?,17-/m0/s1
• InChIKey: JHOBJTWBWUBVBD-ZHGNSCJRSA-N
• XLogP: 1.77
• TPSA: 144.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide?

The IUPAC name of 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide (CID 159436679) is 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide.

What is the SMILES notation for 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide?

The canonical SMILES for 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide is COc1cccc(C(=O)NN/C(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)=N/C2CC2(F)F)n1.

What is the InChIKey of 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide?

The InChIKey is JHOBJTWBWUBVBD-ZHGNSCJRSA-N. The full InChI is InChI=1S/C20H23ClF2N6O5S/c1-11(17(34-3)18-24-8-12(21)9-25-18)35(31,32)10-15(27-14-7-20(14,22)23)28-29-19(30)13-5-4-6-16(26-13)33-2/h4-6,8-9,11,14,17H,7,10H2,1-3H3,(H,27,28)(H,29,30)/t11-,14?,17-/m0/s1.

What are the key properties of 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide?

2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide has a molecular weight of 532.96 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-N'-(2,2-difluorocyclopropyl)-N-[(6-methoxypyridine-2-carbonyl)amino]ethanimidamide is sourced from PubChem (CID 159436679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).