tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate

C47H47F8N7O6 — CID 177333747

About tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate

tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate (PubChem CID 177333747) has the molecular formula C47H47F8N7O6 and a molecular weight of 957.92 g/mol. Its IUPAC name is tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
• PubChem CID: 177333747
• Molecular Formula: C47H47F8N7O6
• Molecular Weight: 957.92 g/mol
• Exact Mass: 957.35
• IUPAC Name: tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3[C@H]5C[C@@H]([C@@H]3[C@@H](C(F)(F)F)O4)N(C(=O)OC(C)(C)C)C5)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C47H47F8N7O6/c1-24-35(46(50,51)52)31(19-32(36(24)48)60(21-25-8-12-29(65-6)13-9-25)22-26-10-14-30(66-7)15-11-26)38-37(49)39(56-20-27-16-17-59(5)58-27)34-42(57-38)67-41(47(53,54)55)40-33-18-28(62(40)43(34)63)23-61(33)44(64)68-45(2,3)4/h8-17,19,28,33,40-41H,18,20-23H2,1-7H3,(H,56,57)/t28-,33-,40+,41-/m0/s1
• InChIKey: YKBTTXIGYSLJRJ-OLVBLRLDSA-N
• XLogP: 9.45
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.92
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

The IUPAC name of tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate (CID 177333747) is tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate.

What is the SMILES notation for tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

The canonical SMILES for tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3[C@H]5C[C@@H]([C@@H]3[C@@H](C(F)(F)F)O4)N(C(=O)OC(C)(C)C)C5)c(C(F)(F)F)c(C)c2F)cc1.

What is the InChIKey of tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

The InChIKey is YKBTTXIGYSLJRJ-OLVBLRLDSA-N. The full InChI is InChI=1S/C47H47F8N7O6/c1-24-35(46(50,51)52)31(19-32(36(24)48)60(21-25-8-12-29(65-6)13-9-25)22-26-10-14-30(66-7)15-11-26)38-37(49)39(56-20-27-16-17-59(5)58-27)34-42(57-38)67-41(47(53,54)55)40-33-18-28(62(40)43(34)63)23-61(33)44(64)68-45(2,3)4/h8-17,19,28,33,40-41H,18,20-23H2,1-7H3,(H,56,57)/t28-,33-,40+,41-/m0/s1.

What are the key properties of tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?

tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate has a molecular weight of 957.92 g/mol, XLogP of 9.45, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,11S,12R,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]-3-oxo-11-(trifluoromethyl)-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate is sourced from PubChem (CID 177333747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).