19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C39H42ClF3N4O4 — CID 142591910

IUPAC19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1c2c(nn1C)C(CCN1CCC(F)(F)C1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H42ClF3N4O4/c1-3-30-34-33-29(40)14-13-28-27(9-7-21-50-31-10-6-8-24-22-25(41)11-12-26(24)31)37(38(48)49)47(36(28)33)17-4-5-20-51-32(35(34)44-45(30)2)15-18-46-19-16-39(42,43)23-46/h6,8,10-14,22,32H,3-5,7,9,15-21,23H2,1-2H3,(H,48,49)
InChIKeyAGJFZNQFGUFEFK-UHFFFAOYSA-N
MW723.24 g/mol
LogP8.84
Rot. Bonds10

About 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591910) has the molecular formula C39H42ClF3N4O4 and a molecular weight of 723.24 g/mol. Its IUPAC name is 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591910
Molecular FormulaC39H42ClF3N4O4
Molecular Weight723.24 g/mol
Exact Mass722.28
IUPAC Name19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1c2c(nn1C)C(CCN1CCC(F)(F)C1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H42ClF3N4O4/c1-3-30-34-33-29(40)14-13-28-27(9-7-21-50-31-10-6-8-24-22-25(41)11-12-26(24)31)37(38(48)49)47(36(28)33)17-4-5-20-51-32(35(34)44-45(30)2)15-18-46-19-16-39(42,43)23-46/h6,8,10-14,22,32H,3-5,7,9,15-21,23H2,1-2H3,(H,48,49)
InChIKeyAGJFZNQFGUFEFK-UHFFFAOYSA-N
XLogP8.84
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.24
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591910) is 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is CCc1c2c(nn1C)C(CCN1CCC(F)(F)C1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is AGJFZNQFGUFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClF3N4O4/c1-3-30-34-33-29(40)14-13-28-27(9-7-21-50-31-10-6-8-24-22-25(41)11-12-26(24)31)37(38(48)49)47(36(28)33)17-4-5-20-51-32(35(34)44-45(30)2)15-18-46-19-16-39(42,43)23-46/h6,8,10-14,22,32H,3-5,7,9,15-21,23H2,1-2H3,(H,48,49).
What are the key properties of 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 723.24 g/mol, XLogP of 8.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).