tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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

C50H56F4N8O6 — CID 170595008

About tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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 170595008) has the molecular formula C50H56F4N8O6 and a molecular weight of 941.04 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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: 170595008
• Molecular Formula: C50H56F4N8O6
• Molecular Weight: 941.04 g/mol
• Exact Mass: 940.43
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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)cc(C(F)F)n2)cc1
• InChI: InChI=1S/C50H56F4N8O6/c1-28-43-37-17-12-33(62(37)48(63)68-49(2,3)4)26-61(43)45-39-42(57-47(58-45)66-27-50-18-7-19-60(50)25-32(51)22-50)40(52)41(56-46(39)67-28)31-20-36(44(53)54)55-38(21-31)59(23-29-8-13-34(64-5)14-9-29)24-30-10-15-35(65-6)16-11-30/h8-11,13-16,20-21,28,32-33,37,43-44H,7,12,17-19,22-27H2,1-6H3/t28-,32+,33+,37-,43+,50-/m0/s1
• InChIKey: JKGMZKSRCUJLNZ-YHZAHKHASA-N
• XLogP: 9.08
• TPSA: 127.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.04
LogP ≤ 5	9.08
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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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 170595008) is tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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)cc(C(F)F)n2)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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 JKGMZKSRCUJLNZ-YHZAHKHASA-N. The full InChI is InChI=1S/C50H56F4N8O6/c1-28-43-37-17-12-33(62(37)48(63)68-49(2,3)4)26-61(43)45-39-42(57-47(58-45)66-27-50-18-7-19-60(50)25-32(51)22-50)40(52)41(56-46(39)67-28)31-20-36(44(53)54)55-38(21-31)59(23-29-8-13-34(64-5)14-9-29)24-30-10-15-35(65-6)16-11-30/h8-11,13-16,20-21,28,32-33,37,43-44H,7,12,17-19,22-27H2,1-6H3/t28-,32+,33+,37-,43+,50-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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 941.04 g/mol, XLogP of 9.08, 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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-(difluoromethyl)-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 170595008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).