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

C43H43F3N8O2 — CID 170368179

About (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 170368179) has the molecular formula C43H43F3N8O2 and a molecular weight of 760.87 g/mol. Its IUPAC name is (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 170368179
• Molecular Formula: C43H43F3N8O2
• Molecular Weight: 760.87 g/mol
• Exact Mass: 760.35
• IUPAC Name: (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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](COc6ncncc6C(C)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C43H43F3N8O2/c1-3-28-31(45)13-11-25-7-4-8-29(35(25)28)38-37(46)39-36-33(50-38)9-5-10-34-32-14-12-26(49-32)20-53(34)40(36)52-42(51-39)56-22-43-16-6-18-54(43)27(15-17-43)21-55-41-30(24(2)44)19-47-23-48-41/h1,4,7-8,11,13,19,23-24,26-27,32,34,49H,5-6,9-10,12,14-18,20-22H2,2H3/t24?,26-,27+,32+,34-,43+/m1/s1
• InChIKey: JKFUPMQYSIKBPG-CHNMAXISSA-N
• XLogP: 7.03
• 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	760.87
LogP ≤ 5	7.03
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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 170368179) is (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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](COc6ncncc6C(C)F)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12.

What is the InChIKey of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 JKFUPMQYSIKBPG-CHNMAXISSA-N. The full InChI is InChI=1S/C43H43F3N8O2/c1-3-28-31(45)13-11-25-7-4-8-29(35(25)28)38-37(46)39-36-33(50-38)9-5-10-34-32-14-12-26(49-32)20-53(34)40(36)52-42(51-39)56-22-43-16-6-18-54(43)27(15-17-43)21-55-41-30(24(2)44)19-47-23-48-41/h1,4,7-8,11,13,19,23-24,26-27,32,34,49H,5-6,9-10,12,14-18,20-22H2,2H3/t24?,26-,27+,32+,34-,43+/m1/s1.

What are the key properties of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 760.87 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 170368179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).