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

C25H21F6N3O2 — CID 87717907

IUPAC3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESO=c1c2c(c(-c3ccc(C(F)(F)F)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2
InChIInChI=1S/C25H21F6N3O2/c26-24(27,28)15-6-4-14(5-7-15)22-18-2-1-3-19(18)23(36)34(32-22)21-12-16(33-11-10-17(35)13-33)8-9-20(21)25(29,30)31/h4-9,12,17,35H,1-3,10-11,13H2/t17-/m0/s1
InChIKeyPITPREJQMGGUGE-KRWDZBQOSA-N
MW509.45 g/mol
LogP5.00
Rot. Bonds3

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

3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 87717907) has the molecular formula C25H21F6N3O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID87717907
Molecular FormulaC25H21F6N3O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESO=c1c2c(c(-c3ccc(C(F)(F)F)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2
InChIInChI=1S/C25H21F6N3O2/c26-24(27,28)15-6-4-14(5-7-15)22-18-2-1-3-19(18)23(36)34(32-22)21-12-16(33-11-10-17(35)13-33)8-9-20(21)25(29,30)31/h4-9,12,17,35H,1-3,10-11,13H2/t17-/m0/s1
InChIKeyPITPREJQMGGUGE-KRWDZBQOSA-N
XLogP5.00
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 87717907) is 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is O=c1c2c(c(-c3ccc(C(F)(F)F)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2.
What is the InChIKey of 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is PITPREJQMGGUGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21F6N3O2/c26-24(27,28)15-6-4-14(5-7-15)22-18-2-1-3-19(18)23(36)34(32-22)21-12-16(33-11-10-17(35)13-33)8-9-20(21)25(29,30)31/h4-9,12,17,35H,1-3,10-11,13H2/t17-/m0/s1.
What are the key properties of 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 509.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 87717907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).