2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C17H18F3N5OS — CID 126925361

IUPAC2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCSC2
InChIInChI=1S/C17H18F3N5OS/c18-17(19,20)14-3-5-21-16(22-14)24-6-1-2-12(24)9-25-15(26)8-11-10-27-7-4-13(11)23-25/h3,5,8,12H,1-2,4,6-7,9-10H2
InChIKeyHLJGVGKNWJVPKR-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.51
Rot. Bonds3

About 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925361) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126925361
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCSC2
InChIInChI=1S/C17H18F3N5OS/c18-17(19,20)14-3-5-21-16(22-14)24-6-1-2-12(24)9-25-15(26)8-11-10-27-7-4-13(11)23-25/h3,5,8,12H,1-2,4,6-7,9-10H2
InChIKeyHLJGVGKNWJVPKR-UHFFFAOYSA-N
XLogP2.51
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925361) is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCSC2.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is HLJGVGKNWJVPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c18-17(19,20)14-3-5-21-16(22-14)24-6-1-2-12(24)9-25-15(26)8-11-10-27-7-4-13(11)23-25/h3,5,8,12H,1-2,4,6-7,9-10H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 397.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).