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

C31H30F3N5O4 — CID 138585413

IUPAC1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESO=c1c(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)cccn1CC1COCCN1Cc1ccccc1
InChIInChI=1S/C31H30F3N5O4/c32-31(33,34)43-24-13-11-22(12-14-24)39-29(40)26-9-4-8-25(26)28(36-39)35-27-10-5-15-38(30(27)41)19-23-20-42-17-16-37(23)18-21-6-2-1-3-7-21/h1-3,5-7,10-15,23H,4,8-9,16-20H2,(H,35,36)
InChIKeyIMCHIECJVUSHSX-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.43
Rot. Bonds8

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

1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 138585413) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID138585413
Molecular FormulaC31H30F3N5O4
Molecular Weight593.61 g/mol
Exact Mass593.22
IUPAC Name1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESO=c1c(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)cccn1CC1COCCN1Cc1ccccc1
InChIInChI=1S/C31H30F3N5O4/c32-31(33,34)43-24-13-11-22(12-14-24)39-29(40)26-9-4-8-25(26)28(36-39)35-27-10-5-15-38(30(27)41)19-23-20-42-17-16-37(23)18-21-6-2-1-3-7-21/h1-3,5-7,10-15,23H,4,8-9,16-20H2,(H,35,36)
InChIKeyIMCHIECJVUSHSX-UHFFFAOYSA-N
XLogP4.43
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-benzylmorpholin-3-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-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 138585413) is 1-[[1-[(4-benzylmorpholin-3-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-[(4-benzylmorpholin-3-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-[(4-benzylmorpholin-3-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)cccn1CC1COCCN1Cc1ccccc1.
What is the InChIKey of 1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is IMCHIECJVUSHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c32-31(33,34)43-24-13-11-22(12-14-24)39-29(40)26-9-4-8-25(26)28(36-39)35-27-10-5-15-38(30(27)41)19-23-20-42-17-16-37(23)18-21-6-2-1-3-7-21/h1-3,5-7,10-15,23H,4,8-9,16-20H2,(H,35,36).
What are the key properties of 1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-[[1-[(4-benzylmorpholin-3-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 593.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-benzylmorpholin-3-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 138585413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).