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

C24H21F4N3O2 — CID 69161318

IUPAC1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESO=c1c2c(c(-c3ccc(F)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2
InChIInChI=1S/C24H21F4N3O2/c25-15-6-4-14(5-7-15)22-18-2-1-3-19(18)23(33)31(29-22)21-12-16(30-11-10-17(32)13-30)8-9-20(21)24(26,27)28/h4-9,12,17,32H,1-3,10-11,13H2/t17-/m0/s1
InChIKeyVTVCCJDLPFLGSV-KRWDZBQOSA-N
MW459.44 g/mol
LogP4.12
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69161318) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69161318
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESO=c1c2c(c(-c3ccc(F)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2
InChIInChI=1S/C24H21F4N3O2/c25-15-6-4-14(5-7-15)22-18-2-1-3-19(18)23(33)31(29-22)21-12-16(30-11-10-17(32)13-30)8-9-20(21)24(26,27)28/h4-9,12,17,32H,1-3,10-11,13H2/t17-/m0/s1
InChIKeyVTVCCJDLPFLGSV-KRWDZBQOSA-N
XLogP4.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69161318) is 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is O=c1c2c(c(-c3ccc(F)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is VTVCCJDLPFLGSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c25-15-6-4-14(5-7-15)22-18-2-1-3-19(18)23(33)31(29-22)21-12-16(30-11-10-17(32)13-30)8-9-20(21)24(26,27)28/h4-9,12,17,32H,1-3,10-11,13H2/t17-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 459.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69161318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).