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

C25H26FN3O4 — CID 69161809

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C25H26FN3O4/c1-32-18-10-15(11-19(13-18)33-2)24-20-4-3-5-21(20)25(31)29(27-24)23-12-16(6-7-22(23)26)28-9-8-17(30)14-28/h6-7,10-13,17,30H,3-5,8-9,14H2,1-2H3/t17-/m0/s1
InChIKeyUEVJNQWASOVGKO-KRWDZBQOSA-N
MW451.50 g/mol
LogP3.12
Rot. Bonds5

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

1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69161809) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69161809
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C25H26FN3O4/c1-32-18-10-15(11-19(13-18)33-2)24-20-4-3-5-21(20)25(31)29(27-24)23-12-16(6-7-22(23)26)28-9-8-17(30)14-28/h6-7,10-13,17,30H,3-5,8-9,14H2,1-2H3/t17-/m0/s1
InChIKeyUEVJNQWASOVGKO-KRWDZBQOSA-N
XLogP3.12
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69161809) is 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is UEVJNQWASOVGKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-32-18-10-15(11-19(13-18)33-2)24-20-4-3-5-21(20)25(31)29(27-24)23-12-16(6-7-22(23)26)28-9-8-17(30)14-28/h6-7,10-13,17,30H,3-5,8-9,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 451.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[2-fluoro-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69161809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).