tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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

C51H55F7N8O6 — CID 170594804

About tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 170594804) has the molecular formula C51H55F7N8O6 and a molecular weight of 1009.04 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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: 170594804
• Molecular Formula: C51H55F7N8O6
• Molecular Weight: 1009.04 g/mol
• Exact Mass: 1008.41
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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)c2cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C(F)F)n2)cc1
• InChI: InChI=1S/C51H55F7N8O6/c1-27-43-35-17-12-31(66(35)48(67)72-49(2,3)4)25-65(43)45-37-41(61-47(62-45)70-26-50-18-7-19-64(50)24-30(52)21-50)39(53)40(60-46(37)71-27)34-20-36(59-42(44(54)55)38(34)51(56,57)58)63(22-28-8-13-32(68-5)14-9-28)23-29-10-15-33(69-6)16-11-29/h8-11,13-16,20,27,30-31,35,43-44H,7,12,17-19,21-26H2,1-6H3/t27-,30+,31+,35-,43+,50-/m0/s1
• InChIKey: ZDRIDLZFEZUKFX-XCIBMFHRSA-N
• XLogP: 10.10
• TPSA: 127.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.04
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 170594804) is tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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)c2cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C(F)F)n2)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 ZDRIDLZFEZUKFX-XCIBMFHRSA-N. The full InChI is InChI=1S/C51H55F7N8O6/c1-27-43-35-17-12-31(66(35)48(67)72-49(2,3)4)25-65(43)45-37-41(61-47(62-45)70-26-50-18-7-19-64(50)24-30(52)21-50)39(53)40(60-46(37)71-27)34-20-36(59-42(44(54)55)38(34)51(56,57)58)63(22-28-8-13-32(68-5)14-9-28)23-29-10-15-33(69-6)16-11-29/h8-11,13-16,20,27,30-31,35,43-44H,7,12,17-19,21-26H2,1-6H3/t27-,30+,31+,35-,43+,50-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 1009.04 g/mol, XLogP of 10.10, 12 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,9S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 170594804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).