(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C19H18F6N6O2 — CID 168798780

IUPAC(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=C(C[C@@H]1CCc2cc(=O)n(C(F)(F)F)nc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F6N6O2/c20-18(21,22)13-9-26-17(27-10-13)30-5-3-29(4-6-30)14(32)7-11-1-2-12-8-15(33)31(19(23,24)25)28-16(11)12/h8-11H,1-7H2/t11-/m0/s1
InChIKeyFPYRDPFMTZRQHH-NSHDSACASA-N
MW476.38 g/mol
LogP2.30
Rot. Bonds3

About (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 168798780) has the molecular formula C19H18F6N6O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID168798780
Molecular FormulaC19H18F6N6O2
Molecular Weight476.38 g/mol
Exact Mass476.14
IUPAC Name(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=C(C[C@@H]1CCc2cc(=O)n(C(F)(F)F)nc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F6N6O2/c20-18(21,22)13-9-26-17(27-10-13)30-5-3-29(4-6-30)14(32)7-11-1-2-12-8-15(33)31(19(23,24)25)28-16(11)12/h8-11H,1-7H2/t11-/m0/s1
InChIKeyFPYRDPFMTZRQHH-NSHDSACASA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 168798780) is (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=C(C[C@@H]1CCc2cc(=O)n(C(F)(F)F)nc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is FPYRDPFMTZRQHH-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F6N6O2/c20-18(21,22)13-9-26-17(27-10-13)30-5-3-29(4-6-30)14(32)7-11-1-2-12-8-15(33)31(19(23,24)25)28-16(11)12/h8-11H,1-7H2/t11-/m0/s1.
What are the key properties of (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 476.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 168798780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).