3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione

C34H43FN4O6S — CID 143051354

IUPAC3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione
SMILESCC[C@H](C)C(C)N1C(=O)CC(SCCOCCOCCn2nc3c(c2Nc2cccc(F)c2)Cc2cc(OC)c(OC)cc2-3)C1=O
InChIInChI=1S/C34H43FN4O6S/c1-6-21(2)22(3)39-31(40)20-30(34(39)41)46-15-14-45-13-12-44-11-10-38-33(36-25-9-7-8-24(35)18-25)27-16-23-17-28(42-4)29(43-5)19-26(23)32(27)37-38/h7-9,17-19,21-22,30,36H,6,10-16,20H2,1-5H3/t21-,22?,30?/m0/s1
InChIKeyQFBSWJKBSKHDTE-RNJZSDAESA-N
MW654.81 g/mol
LogP5.68
Rot. Bonds17

About 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione

3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione (PubChem CID 143051354) has the molecular formula C34H43FN4O6S and a molecular weight of 654.81 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione
PubChem CID143051354
Molecular FormulaC34H43FN4O6S
Molecular Weight654.81 g/mol
Exact Mass654.29
IUPAC Name3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione
SMILESCC[C@H](C)C(C)N1C(=O)CC(SCCOCCOCCn2nc3c(c2Nc2cccc(F)c2)Cc2cc(OC)c(OC)cc2-3)C1=O
InChIInChI=1S/C34H43FN4O6S/c1-6-21(2)22(3)39-31(40)20-30(34(39)41)46-15-14-45-13-12-44-11-10-38-33(36-25-9-7-8-24(35)18-25)27-16-23-17-28(42-4)29(43-5)19-26(23)32(27)37-38/h7-9,17-19,21-22,30,36H,6,10-16,20H2,1-5H3/t21-,22?,30?/m0/s1
InChIKeyQFBSWJKBSKHDTE-RNJZSDAESA-N
XLogP5.68
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione (CID 143051354) is 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione is CC[C@H](C)C(C)N1C(=O)CC(SCCOCCOCCn2nc3c(c2Nc2cccc(F)c2)Cc2cc(OC)c(OC)cc2-3)C1=O.
What is the InChIKey of 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione?
The InChIKey is QFBSWJKBSKHDTE-RNJZSDAESA-N. The full InChI is InChI=1S/C34H43FN4O6S/c1-6-21(2)22(3)39-31(40)20-30(34(39)41)46-15-14-45-13-12-44-11-10-38-33(36-25-9-7-8-24(35)18-25)27-16-23-17-28(42-4)29(43-5)19-26(23)32(27)37-38/h7-9,17-19,21-22,30,36H,6,10-16,20H2,1-5H3/t21-,22?,30?/m0/s1.
What are the key properties of 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione?
3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione has a molecular weight of 654.81 g/mol, XLogP of 5.68, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethylsulfanyl]-1-[(3S)-3-methylpentan-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 143051354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).