tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C50H52F6N6O7 — CID 177333741

About tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333741) has the molecular formula C50H52F6N6O7 and a molecular weight of 962.99 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333741
• Molecular Formula: C50H52F6N6O7
• Molecular Weight: 962.99 g/mol
• Exact Mass: 962.38
• IUPAC Name: tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(-c3nc4c(c(NCc5ccc(=O)n(C)c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c2F)cc1
• InChI: InChI=1S/C50H52F6N6O7/c1-26-38(50(54,55)56)36(40(52)45(39(26)51)60(23-28-9-15-32(66-7)16-10-28)24-29-11-17-33(67-8)18-12-29)43-41(53)42(57-21-30-13-20-35(63)59(6)22-30)37-46(58-43)68-27(2)44-34-19-14-31(25-61(44)47(37)64)62(34)48(65)69-49(3,4)5/h9-13,15-18,20,22,27,31,34,44H,14,19,21,23-25H2,1-8H3,(H,57,58)/t27-,31+,34-,44+/m0/s1
• InChIKey: KZNAMFQABZRWGK-HHNGKKFXSA-N
• XLogP: 9.40
• TPSA: 127.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.99
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The IUPAC name of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333741) is tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(-c3nc4c(c(NCc5ccc(=O)n(C)c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c2F)cc1.

What is the InChIKey of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The InChIKey is KZNAMFQABZRWGK-HHNGKKFXSA-N. The full InChI is InChI=1S/C50H52F6N6O7/c1-26-38(50(54,55)56)36(40(52)45(39(26)51)60(23-28-9-15-32(66-7)16-10-28)24-29-11-17-33(67-8)18-12-29)43-41(53)42(57-21-30-13-20-35(63)59(6)22-30)37-46(58-43)68-27(2)44-34-19-14-31(25-61(44)47(37)64)62(34)48(65)69-49(3,4)5/h9-13,15-18,20,22,27,31,34,44H,14,19,21,23-25H2,1-8H3,(H,57,58)/t27-,31+,34-,44+/m0/s1.

What are the key properties of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 962.99 g/mol, XLogP of 9.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).