(4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene

C42H43F5N6O2 — CID 169315168

About (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene

(4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene (PubChem CID 169315168) has the molecular formula C42H43F5N6O2 and a molecular weight of 758.84 g/mol. Its IUPAC name is (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene
• PubChem CID: 169315168
• Molecular Formula: C42H43F5N6O2
• Molecular Weight: 758.84 g/mol
• Exact Mass: 758.34
• IUPAC Name: (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C6CC6)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C42H43F5N6O2/c1-2-27-29(43)14-12-23-6-3-7-28(33(23)27)36-35(44)37-34-31(49-36)8-4-9-32-30-15-13-25(48-30)20-52(32)39(34)51-40(50-37)55-22-41-17-5-19-53(41)26(16-18-41)21-54-38(24-10-11-24)42(45,46)47/h1,3,6-7,12,14,24-26,30,32,38,48H,4-5,8-11,13,15-22H2/t25-,26+,30+,32-,38?,41+/m1/s1
• InChIKey: VPFJJRMOVWOWAA-DWYCDUHFSA-N
• XLogP: 7.48
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.84
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

The IUPAC name of (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene (CID 169315168) is (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene.

What is the SMILES notation for (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

The canonical SMILES for (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C6CC6)C(F)(F)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12.

What is the InChIKey of (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

The InChIKey is VPFJJRMOVWOWAA-DWYCDUHFSA-N. The full InChI is InChI=1S/C42H43F5N6O2/c1-2-27-29(43)14-12-23-6-3-7-28(33(23)27)36-35(44)37-34-31(49-36)8-4-9-32-30-15-13-25(48-30)20-52(32)39(34)51-40(50-37)55-22-41-17-5-19-53(41)26(16-18-41)21-54-38(24-10-11-24)42(45,46)47/h1,3,6-7,12,14,24-26,30,32,38,48H,4-5,8-11,13,15-22H2/t25-,26+,30+,32-,38?,41+/m1/s1.

What are the key properties of (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

(4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene has a molecular weight of 758.84 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-18-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene is sourced from PubChem (CID 169315168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).