tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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

C52H54F7IN8O6 — CID 170595281

About tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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 170595281) has the molecular formula C52H54F7IN8O6 and a molecular weight of 1146.94 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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: 170595281
• Molecular Formula: C52H54F7IN8O6
• Molecular Weight: 1146.94 g/mol
• Exact Mass: 1146.31
• IUPAC Name: tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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)c(I)c(-c3nc4c5c(nc(OC[C@@]67CCCN6CC6(CC6(F)F)C7)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/C52H54F7IN8O6/c1-27-38(60)34(36(53)44(61-27)65(20-28-8-13-31(70-5)14-9-28)21-29-10-15-32(71-6)16-11-29)39-37(54)40-35-43(64-46(63-40)72-26-50-18-7-19-66(50)25-49(23-50)24-51(49,55)56)67-22-30-12-17-33(68(30)47(69)74-48(2,3)4)41(67)42(52(57,58)59)73-45(35)62-39/h8-11,13-16,30,33,41-42H,7,12,17-26H2,1-6H3/t30-,33+,41+,42-,49?,50+/m1/s1
• InChIKey: IARXQWGTBVAZGK-AFWZMNTESA-N
• XLogP: 10.42
• TPSA: 127.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.94
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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 170595281) is tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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)c(I)c(-c3nc4c5c(nc(OC[C@@]67CCCN6CC6(CC6(F)F)C7)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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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 IARXQWGTBVAZGK-AFWZMNTESA-N. The full InChI is InChI=1S/C52H54F7IN8O6/c1-27-38(60)34(36(53)44(61-27)65(20-28-8-13-31(70-5)14-9-28)21-29-10-15-32(71-6)16-11-29)39-37(54)40-35-43(64-46(63-40)72-26-50-18-7-19-66(50)25-49(23-50)24-51(49,55)56)67-22-30-12-17-33(68(30)47(69)74-48(2,3)4)41(67)42(52(57,58)59)73-45(35)62-39/h8-11,13-16,30,33,41-42H,7,12,17-26H2,1-6H3/t30-,33+,41+,42-,49?,50+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S,9R)-13-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-fluoro-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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 1146.94 g/mol, XLogP of 10.42, 11 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-5-iodo-6-methyl-4-pyridinyl]-17-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-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 170595281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).