tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C43H44F5N7O7S — CID 170595230

About tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 170595230) has the molecular formula C43H44F5N7O7S and a molecular weight of 897.92 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 170595230
• Molecular Formula: C43H44F5N7O7S
• Molecular Weight: 897.92 g/mol
• Exact Mass: 897.29
• IUPAC Name: tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(-c3nc4c5c(nc(S(C)(=O)=O)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)(F)F)O4)N5C(=O)OC(C)(C)C)c2F)cc1
• InChI: InChI=1S/C43H44F5N7O7S/c1-22-18-28(31(44)38(49-22)53(19-23-8-13-26(59-5)14-9-23)20-24-10-15-27(60-6)16-11-24)33-32(45)34-30-37(52-40(51-34)63(7,57)58)54-21-25-12-17-29(55(25)41(56)62-42(2,3)4)35(54)36(43(46,47)48)61-39(30)50-33/h8-11,13-16,18,25,29,35-36H,12,17,19-21H2,1-7H3/t25-,29+,35+,36-/m1/s1
• InChIKey: RAZKHUUGLXPLED-HTJKKKGLSA-N
• XLogP: 7.58
• TPSA: 149.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.92
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 170595230) is tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(-c3nc4c5c(nc(S(C)(=O)=O)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)(F)F)O4)N5C(=O)OC(C)(C)C)c2F)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is RAZKHUUGLXPLED-HTJKKKGLSA-N. The full InChI is InChI=1S/C43H44F5N7O7S/c1-22-18-28(31(44)38(49-22)53(19-23-8-13-26(59-5)14-9-23)20-24-10-15-27(60-6)16-11-24)33-32(45)34-30-37(52-40(51-34)63(7,57)58)54-21-25-12-17-29(55(25)41(56)62-42(2,3)4)35(54)36(43(46,47)48)61-39(30)50-33/h8-11,13-16,18,25,29,35-36H,12,17,19-21H2,1-7H3/t25-,29+,35+,36-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 897.92 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-methylsulfonyl-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 170595230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).