1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one

C51H59F3N8O5 — CID 170677270

About 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one

1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one (PubChem CID 170677270) has the molecular formula C51H59F3N8O5 and a molecular weight of 921.08 g/mol. Its IUPAC name is 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 170677270
• Molecular Formula: C51H59F3N8O5
• Molecular Weight: 921.08 g/mol
• Exact Mass: 920.46
• IUPAC Name: 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(-c3nc4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)CC(C)(C)C)c2F)cc1
• InChI: InChI=1S/C51H59F3N8O5/c1-29-21-37(41(53)47(55-29)59(24-31-9-14-35(64-6)15-10-31)25-32-11-16-36(65-7)17-12-32)43-42(54)44-40-46(58-49(57-44)66-28-51-19-8-20-60(51)26-33(52)22-51)61-27-34-13-18-38(45(61)30(2)67-48(40)56-43)62(34)39(63)23-50(3,4)5/h9-12,14-17,21,30,33-34,38,45H,8,13,18-20,22-28H2,1-7H3/t30-,33+,34+,38-,45+,51?/m0/s1
• InChIKey: XHPWJPNCBIMTPI-GFRWRWJJSA-N
• XLogP: 8.62
• TPSA: 118.51 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.08
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one (CID 170677270) is 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(-c3nc4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)CC(C)(C)C)c2F)cc1.

What is the InChIKey of 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one?

The InChIKey is XHPWJPNCBIMTPI-GFRWRWJJSA-N. The full InChI is InChI=1S/C51H59F3N8O5/c1-29-21-37(41(53)47(55-29)59(24-31-9-14-35(64-6)15-10-31)25-32-11-16-36(65-7)17-12-32)43-42(54)44-40-46(58-49(57-44)66-28-51-19-8-20-60(51)26-33(52)22-51)61-27-34-13-18-38(45(61)30(2)67-48(40)56-43)62(34)39(63)23-50(3,4)5/h9-12,14-17,21,30,33-34,38,45H,8,13,18-20,22-28H2,1-7H3/t30-,33+,34+,38-,45+,51?/m0/s1.

What are the key properties of 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one?

1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one has a molecular weight of 921.08 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S,8S,9S)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-6-methyl-4-pyridinyl]-14-fluoro-17-[[(2R)-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-pentaen-20-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 170677270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).