(4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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

C42H40F4N8O2 — CID 169315425

About (4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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 169315425) has the molecular formula C42H40F4N8O2 and a molecular weight of 764.83 g/mol. Its IUPAC name is (4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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: 169315425
• Molecular Formula: C42H40F4N8O2
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.32
• IUPAC Name: (4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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](COc6cc(C(F)F)ncn6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C42H40F4N8O2/c1-2-26-28(43)12-10-23-6-3-7-27(34(23)26)37-36(44)38-35-30(50-37)8-4-9-32-29-13-11-24(49-29)19-53(32)40(35)52-41(51-38)56-21-42-15-5-17-54(42)25(14-16-42)20-55-33-18-31(39(45)46)47-22-48-33/h1,3,6-7,10,12,18,22,24-25,29,32,39,49H,4-5,8-9,11,13-17,19-21H2/t24-,25+,29+,32-,42+/m1/s1
• InChIKey: OCTFMLWWGCDDDD-MPSSVVRESA-N
• XLogP: 6.93
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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 169315425) is (4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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](COc6cc(C(F)F)ncn6)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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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 OCTFMLWWGCDDDD-MPSSVVRESA-N. The full InChI is InChI=1S/C42H40F4N8O2/c1-2-26-28(43)12-10-23-6-3-7-27(34(23)26)37-36(44)38-35-30(50-37)8-4-9-32-29-13-11-24(49-29)19-53(32)40(35)52-41(51-38)56-21-42-15-5-17-54(42)25(14-16-42)20-55-33-18-31(39(45)46)47-22-48-33/h1,3,6-7,10,12,18,22,24-25,29,32,39,49H,4-5,8-9,11,13-17,19-21H2/t24-,25+,29+,32-,42+/m1/s1.

What are the key properties of (4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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 764.83 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-18-[[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-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 169315425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).