tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C79H95ClF5N11O11S — CID 167239233

About tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167239233) has the molecular formula C79H95ClF5N11O11S and a molecular weight of 1537.20 g/mol. Its IUPAC name is tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167239233
• Molecular Formula: C79H95ClF5N11O11S
• Molecular Weight: 1537.20 g/mol
• Exact Mass: 1535.65
• IUPAC Name: tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CCCN5CCCOCCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](NC(=O)C5(F)CC5)C(C)(C)C)nc4c3F)n2)cc1
• InChI: InChI=1S/C79H95ClF5N11O11S/c1-46-34-62(93(39-48-15-23-56(102-9)24-16-48)40-49-17-25-57(103-10)26-18-49)88-67(64(46)79(83,84)85)63-59(80)37-58-66(65(63)81)89-74(91-70(58)94-41-52-21-22-53(42-94)96(52)75(101)107-77(6,7)8)106-44-54-14-11-29-92(54)30-12-31-104-32-13-33-105-61-35-50(68-47(2)87-45-108-68)19-20-51(61)38-86-71(98)60-36-55(97)43-95(60)72(99)69(76(3,4)5)90-73(100)78(82)27-28-78/h15-20,23-26,34-35,37,45,52-55,60,69,97H,11-14,21-22,27-33,36,38-44H2,1-10H3,(H,86,98)(H,90,100)/t52?,53?,54-,55+,60-,69-/m0/s1
• InChIKey: DICWNTHDPKZOTR-DMNGLGIFSA-N
• XLogP: 13.39
• TPSA: 235.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.20
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167239233) is tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CCCN5CCCOCCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](NC(=O)C5(F)CC5)C(C)(C)C)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DICWNTHDPKZOTR-DMNGLGIFSA-N. The full InChI is InChI=1S/C79H95ClF5N11O11S/c1-46-34-62(93(39-48-15-23-56(102-9)24-16-48)40-49-17-25-57(103-10)26-18-49)88-67(64(46)79(83,84)85)63-59(80)37-58-66(65(63)81)89-74(91-70(58)94-41-52-21-22-53(42-94)96(52)75(101)107-77(6,7)8)106-44-54-14-11-29-92(54)30-12-31-104-32-13-33-105-61-35-50(68-47(2)87-45-108-68)19-20-51(61)38-86-71(98)60-36-55(97)43-95(60)72(99)69(76(3,4)5)90-73(100)78(82)27-28-78/h15-20,23-26,34-35,37,45,52-55,60,69,97H,11-14,21-22,27-33,36,38-44H2,1-10H3,(H,86,98)(H,90,100)/t52?,53?,54-,55+,60-,69-/m0/s1.

What are the key properties of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1537.20 g/mol, XLogP of 13.39, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-[3-[3-[2-[[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167239233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).