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

C24H24F3N5O3 — CID 138585286

IUPAC1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-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)cccn1CC1CCCN1
InChIInChI=1S/C24H24F3N5O3/c25-24(26,27)35-17-10-8-16(9-11-17)32-22(33)19-6-1-5-18(19)21(30-32)29-20-7-3-13-31(23(20)34)14-15-4-2-12-28-15/h3,7-11,13,15,28H,1-2,4-6,12,14H2,(H,29,30)
InChIKeyLAZDQEAIONCHCF-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.28
Rot. Bonds6

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

1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 138585286) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID138585286
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-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)cccn1CC1CCCN1
InChIInChI=1S/C24H24F3N5O3/c25-24(26,27)35-17-10-8-16(9-11-17)32-22(33)19-6-1-5-18(19)21(30-32)29-20-7-3-13-31(23(20)34)14-15-4-2-12-28-15/h3,7-11,13,15,28H,1-2,4-6,12,14H2,(H,29,30)
InChIKeyLAZDQEAIONCHCF-UHFFFAOYSA-N
XLogP3.28
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 138585286) is 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-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)cccn1CC1CCCN1.
What is the InChIKey of 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is LAZDQEAIONCHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c25-24(26,27)35-17-10-8-16(9-11-17)32-22(33)19-6-1-5-18(19)21(30-32)29-20-7-3-13-31(23(20)34)14-15-4-2-12-28-15/h3,7-11,13,15,28H,1-2,4-6,12,14H2,(H,29,30).
What are the key properties of 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 487.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 138585286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).