1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C28H31F3N4O3 — CID 44512065

IUPAC1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CCC(N(C)C)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C28H31F3N4O3/c1-33(2)19-10-11-34(16-19)18-8-9-24(28(29,30)31)25(14-18)35-27(36)23-7-5-6-22(23)26(32-35)17-12-20(37-3)15-21(13-17)38-4/h8-9,12-15,19H,5-7,10-11,16H2,1-4H3
InChIKeyITUYXPBOGSSIHF-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.56
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 44512065) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID44512065
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CCC(N(C)C)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C28H31F3N4O3/c1-33(2)19-10-11-34(16-19)18-8-9-24(28(29,30)31)25(14-18)35-27(36)23-7-5-6-22(23)26(32-35)17-12-20(37-3)15-21(13-17)38-4/h8-9,12-15,19H,5-7,10-11,16H2,1-4H3
InChIKeyITUYXPBOGSSIHF-UHFFFAOYSA-N
XLogP4.56
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 44512065) is 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(N(C)C)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is ITUYXPBOGSSIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-33(2)19-10-11-34(16-19)18-8-9-24(28(29,30)31)25(14-18)35-27(36)23-7-5-6-22(23)26(32-35)17-12-20(37-3)15-21(13-17)38-4/h8-9,12-15,19H,5-7,10-11,16H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 528.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 44512065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).