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

C25H23F4N3O3 — CID 69159498

IUPAC1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(F)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C25H23F4N3O3/c1-35-18-10-14(9-15(26)11-18)23-19-3-2-4-20(19)24(34)32(30-23)22-12-16(31-8-7-17(33)13-31)5-6-21(22)25(27,28)29/h5-6,9-12,17,33H,2-4,7-8,13H2,1H3/t17-/m0/s1
InChIKeyMGZALNTVKUWIKI-KRWDZBQOSA-N
MW489.47 g/mol
LogP4.13
Rot. Bonds4

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

1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69159498) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69159498
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(F)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C25H23F4N3O3/c1-35-18-10-14(9-15(26)11-18)23-19-3-2-4-20(19)24(34)32(30-23)22-12-16(31-8-7-17(33)13-31)5-6-21(22)25(27,28)29/h5-6,9-12,17,33H,2-4,7-8,13H2,1H3/t17-/m0/s1
InChIKeyMGZALNTVKUWIKI-KRWDZBQOSA-N
XLogP4.13
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69159498) is 1-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(F)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is MGZALNTVKUWIKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-35-18-10-14(9-15(26)11-18)23-19-3-2-4-20(19)24(34)32(30-23)22-12-16(31-8-7-17(33)13-31)5-6-21(22)25(27,28)29/h5-6,9-12,17,33H,2-4,7-8,13H2,1H3/t17-/m0/s1.
What are the key properties of 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 489.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxyphenyl)-3-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69159498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).