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

C27H28F3N3O3 — CID 69162692

IUPAC3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(NCCC4CC4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C27H28F3N3O3/c1-35-19-12-17(13-20(15-19)36-2)25-21-4-3-5-22(21)26(34)33(32-25)24-14-18(31-11-10-16-6-7-16)8-9-23(24)27(28,29)30/h8-9,12-16,31H,3-7,10-11H2,1-2H3
InChIKeyBKZWSBCNTWFDCO-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.64
Rot. Bonds8

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

3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69162692) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69162692
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(NCCC4CC4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C27H28F3N3O3/c1-35-19-12-17(13-20(15-19)36-2)25-21-4-3-5-22(21)26(34)33(32-25)24-14-18(31-11-10-16-6-7-16)8-9-23(24)27(28,29)30/h8-9,12-16,31H,3-7,10-11H2,1-2H3
InChIKeyBKZWSBCNTWFDCO-UHFFFAOYSA-N
XLogP5.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69162692) is 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(NCCC4CC4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is BKZWSBCNTWFDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-35-19-12-17(13-20(15-19)36-2)25-21-4-3-5-22(21)26(34)33(32-25)24-14-18(31-11-10-16-6-7-16)8-9-23(24)27(28,29)30/h8-9,12-16,31H,3-7,10-11H2,1-2H3.
What are the key properties of 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 499.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropylethylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69162692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).