(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene

C43H41F5N8O2 — CID 169315193

IUPAC(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cc(C(F)(F)F)ncn6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12
InChIInChI=1S/C43H41F5N8O2/c1-3-27-29(44)11-9-24-6-4-7-28(34(24)27)38-36(45)39-35-37(52-38)23(2)8-13-31-30-12-10-25(51-30)19-55(31)40(35)54-41(53-39)58-21-42-15-5-17-56(42)26(14-16-42)20-57-33-18-32(43(46,47)48)49-22-50-33/h1,4,6-7,9,11,18,22-23,25-26,30-31,51H,5,8,10,12-17,19-21H2,2H3/t23-,25-,26+,30+,31-,42+/m1/s1
InChIKeyKPPNYJMZZZSHEH-SNBJLBJNSA-N
MW796.85 g/mol
LogP7.57
Rot. Bonds7

About (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene

(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene (PubChem CID 169315193) has the molecular formula C43H41F5N8O2 and a molecular weight of 796.85 g/mol. Its IUPAC name is (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene.

Molecular Properties

Compound Name(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene
PubChem CID169315193
Molecular FormulaC43H41F5N8O2
Molecular Weight796.85 g/mol
Exact Mass796.33
IUPAC Name(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cc(C(F)(F)F)ncn6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12
InChIInChI=1S/C43H41F5N8O2/c1-3-27-29(44)11-9-24-6-4-7-28(34(24)27)38-36(45)39-35-37(52-38)23(2)8-13-31-30-12-10-25(51-30)19-55(31)40(35)54-41(53-39)58-21-42-15-5-17-56(42)26(14-16-42)20-57-33-18-32(43(46,47)48)49-22-50-33/h1,4,6-7,9,11,18,22-23,25-26,30-31,51H,5,8,10,12-17,19-21H2,2H3/t23-,25-,26+,30+,31-,42+/m1/s1
InChIKeyKPPNYJMZZZSHEH-SNBJLBJNSA-N
XLogP7.57
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.85
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene?
The IUPAC name of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene (CID 169315193) is (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene.
What is the SMILES notation for (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene?
The canonical SMILES for (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cc(C(F)(F)F)ncn6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12.
What is the InChIKey of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene?
The InChIKey is KPPNYJMZZZSHEH-SNBJLBJNSA-N. The full InChI is InChI=1S/C43H41F5N8O2/c1-3-27-29(44)11-9-24-6-4-7-28(34(24)27)38-36(45)39-35-37(52-38)23(2)8-13-31-30-12-10-25(51-30)19-55(31)40(35)54-41(53-39)58-21-42-15-5-17-56(42)26(14-16-42)20-57-33-18-32(43(46,47)48)49-22-50-33/h1,4,6-7,9,11,18,22-23,25-26,30-31,51H,5,8,10,12-17,19-21H2,2H3/t23-,25-,26+,30+,31-,42+/m1/s1.
What are the key properties of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene?
(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene has a molecular weight of 796.85 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-11-methyl-18-[[(3S,8S)-3-[[6-(trifluoromethyl)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),12,14,16(20),17-pentaene is sourced from PubChem (CID 169315193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).