(R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide

C28H49F5N6O4SSi — CID 171778836

About (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide (PubChem CID 171778836) has the molecular formula C28H49F5N6O4SSi and a molecular weight of 688.88 g/mol. Its IUPAC name is (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 171778836
• Molecular Formula: C28H49F5N6O4SSi
• Molecular Weight: 688.88 g/mol
• Exact Mass: 688.32
• IUPAC Name: (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
• SMILES: COC[C@@H](NCC(F)(F)CN)c1ccc2c(n1)nc([C@@H](N[S@](=O)C(C)(C)C)[C@@H](C)O[C@H](C)C(F)(F)F)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C28H49F5N6O4SSi/c1-18(43-19(2)28(31,32)33)23(38-44(40)26(3,4)5)25-37-24-22(39(25)17-42-12-13-45(7,8)9)11-10-20(36-24)21(14-41-6)35-16-27(29,30)15-34/h10-11,18-19,21,23,35,38H,12-17,34H2,1-9H3/t18-,19-,21-,23+,44-/m1/s1
• InChIKey: ZECPUJILTVCHMZ-WJIDFOKVSA-N
• XLogP: 5.06
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.88
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide (CID 171778836) is (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide is COC[C@@H](NCC(F)(F)CN)c1ccc2c(n1)nc([C@@H](N[S@](=O)C(C)(C)C)[C@@H](C)O[C@H](C)C(F)(F)F)n2COCC[Si](C)(C)C.

What is the InChIKey of (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

The InChIKey is ZECPUJILTVCHMZ-WJIDFOKVSA-N. The full InChI is InChI=1S/C28H49F5N6O4SSi/c1-18(43-19(2)28(31,32)33)23(38-44(40)26(3,4)5)25-37-24-22(39(25)17-42-12-13-45(7,8)9)11-10-20(36-24)21(14-41-6)35-16-27(29,30)15-34/h10-11,18-19,21,23,35,38H,12-17,34H2,1-9H3/t18-,19-,21-,23+,44-/m1/s1.

What are the key properties of (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 688.88 g/mol, XLogP of 5.06, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R,2R)-1-[5-[(1S)-1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171778836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).