2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C17H18F3N5O — CID 126924342

IUPAC2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCC2
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)14-6-7-21-16(22-14)24-8-2-4-12(24)10-25-15(26)9-11-3-1-5-13(11)23-25/h6-7,9,12H,1-5,8,10H2
InChIKeyXDFJEMOUFPOHOV-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.21
Rot. Bonds3

About 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126924342) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126924342
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCC2
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)14-6-7-21-16(22-14)24-8-2-4-12(24)10-25-15(26)9-11-3-1-5-13(11)23-25/h6-7,9,12H,1-5,8,10H2
InChIKeyXDFJEMOUFPOHOV-UHFFFAOYSA-N
XLogP2.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126924342) is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCC2.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is XDFJEMOUFPOHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)14-6-7-21-16(22-14)24-8-2-4-12(24)10-25-15(26)9-11-3-1-5-13(11)23-25/h6-7,9,12H,1-5,8,10H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 365.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126924342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).