1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C24H24F3N5O4 — CID 138585290

About 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 138585290) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
• PubChem CID: 138585290
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
• SMILES: O=c1c(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)cccn1C[C@@H]1CNCCO1
• InChI: InChI=1S/C24H24F3N5O4/c25-24(26,27)36-16-8-6-15(7-9-16)32-22(33)19-4-1-3-18(19)21(30-32)29-20-5-2-11-31(23(20)34)14-17-13-28-10-12-35-17/h2,5-9,11,17,28H,1,3-4,10,12-14H2,(H,29,30)/t17-/m0/s1
• InChIKey: KCMKSVQRQSSNTE-KRWDZBQOSA-N
• XLogP: 2.51
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?

The IUPAC name of 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 138585290) is 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

What is the SMILES notation for 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?

The canonical SMILES for 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is O=c1c(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)cccn1C[C@@H]1CNCCO1.

What is the InChIKey of 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?

The InChIKey is KCMKSVQRQSSNTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c25-24(26,27)36-16-8-6-15(7-9-16)32-22(33)19-4-1-3-18(19)21(30-32)29-20-5-2-11-31(23(20)34)14-17-13-28-10-12-35-17/h2,5-9,11,17,28H,1,3-4,10,12-14H2,(H,29,30)/t17-/m0/s1.

What are the key properties of 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?

1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 503.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 138585290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).