tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

C39H52F3N5O6Si — CID 86726808

About tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 86726808) has the molecular formula C39H52F3N5O6Si and a molecular weight of 771.95 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
• PubChem CID: 86726808
• Molecular Formula: C39H52F3N5O6Si
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.36
• IUPAC Name: tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
• SMILES: C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(C(C)(C)O)cc4F)n3)cnc3c2CCO3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H52F3N5O6Si/c1-21-19-47(20-29(46-36(49)52-37(2,3)4)33(21)53-54(10,11)38(5,6)7)32-23-14-15-51-35(23)43-18-28(32)45-34(48)27-13-12-24(40)31(44-27)30-25(41)16-22(17-26(30)42)39(8,9)50/h12-13,16-18,21,29,33,50H,14-15,19-20H2,1-11H3,(H,45,48)(H,46,49)/t21-,29+,33+/m0/s1
• InChIKey: SMEASXWEYVPDCF-RWHAOKHDSA-N
• XLogP: 7.72
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 86726808) is tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(C(C)(C)O)cc4F)n3)cnc3c2CCO3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

The InChIKey is SMEASXWEYVPDCF-RWHAOKHDSA-N. The full InChI is InChI=1S/C39H52F3N5O6Si/c1-21-19-47(20-29(46-36(49)52-37(2,3)4)33(21)53-54(10,11)38(5,6)7)32-23-14-15-51-35(23)43-18-28(32)45-34(48)27-13-12-24(40)31(44-27)30-25(41)16-22(17-26(30)42)39(8,9)50/h12-13,16-18,21,29,33,50H,14-15,19-20H2,1-11H3,(H,45,48)(H,46,49)/t21-,29+,33+/m0/s1.

What are the key properties of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 771.95 g/mol, XLogP of 7.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 86726808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).