19-chloro-3-ethyl-10,10-difluoro-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

C33H31ClF3N3O4 — CID 142591253

IUPAC19-chloro-3-ethyl-10,10-difluoro-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)COCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C33H31ClF3N3O4/c1-3-26-29-25(38-39(26)2)17-43-18-33(36,37)13-14-40-30-23(11-12-24(34)28(29)30)22(31(40)32(41)42)7-5-15-44-27-8-4-6-19-16-20(35)9-10-21(19)27/h4,6,8-12,16H,3,5,7,13-15,17-18H2,1-2H3,(H,41,42)
InChIKeyRVPQOBYZHGHWNE-UHFFFAOYSA-N
MW626.08 g/mol
LogP7.82
Rot. Bonds7

About 19-chloro-3-ethyl-10,10-difluoro-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-3-ethyl-10,10-difluoro-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 142591253) has the molecular formula C33H31ClF3N3O4 and a molecular weight of 626.08 g/mol. Its IUPAC name is 19-chloro-3-ethyl-10,10-difluoro-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-3-ethyl-10,10-difluoro-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 CID142591253
Molecular FormulaC33H31ClF3N3O4
Molecular Weight626.08 g/mol
Exact Mass625.20
IUPAC Name19-chloro-3-ethyl-10,10-difluoro-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)COCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C33H31ClF3N3O4/c1-3-26-29-25(38-39(26)2)17-43-18-33(36,37)13-14-40-30-23(11-12-24(34)28(29)30)22(31(40)32(41)42)7-5-15-44-27-8-4-6-19-16-20(35)9-10-21(19)27/h4,6,8-12,16H,3,5,7,13-15,17-18H2,1-2H3,(H,41,42)
InChIKeyRVPQOBYZHGHWNE-UHFFFAOYSA-N
XLogP7.82
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.08
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-chloro-3-ethyl-10,10-difluoro-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 with MolForge

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Related Compounds

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
A-1210477
CID 66575373
US11440923, Example 47
CID 142591867
7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 68941543
Mcl1-IN-9
CID 118406988
7-(3-((3-acetylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487966
7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487974
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
7-(3-((3-acetyl-4-boronophenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487977
7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487984
US10533010, Example I-154
CID 118394779
5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]naphthalene-1-carboxylic acid
CID 118406932

Frequently Asked Questions

What is the IUPAC name of 19-chloro-3-ethyl-10,10-difluoro-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-3-ethyl-10,10-difluoro-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 142591253) is 19-chloro-3-ethyl-10,10-difluoro-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-3-ethyl-10,10-difluoro-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-3-ethyl-10,10-difluoro-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)COCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-3-ethyl-10,10-difluoro-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 RVPQOBYZHGHWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N3O4/c1-3-26-29-25(38-39(26)2)17-43-18-33(36,37)13-14-40-30-23(11-12-24(34)28(29)30)22(31(40)32(41)42)7-5-15-44-27-8-4-6-19-16-20(35)9-10-21(19)27/h4,6,8-12,16H,3,5,7,13-15,17-18H2,1-2H3,(H,41,42).
What are the key properties of 19-chloro-3-ethyl-10,10-difluoro-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-3-ethyl-10,10-difluoro-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 626.08 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-ethyl-10,10-difluoro-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 142591253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).