2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C16H16F3N5OS — CID 126929069

IUPAC2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CN(c3cc(C(F)(F)F)ncn3)C1)CCSC2
InChIInChI=1S/C16H16F3N5OS/c17-16(18,19)13-4-14(21-9-20-13)23-5-10(6-23)7-24-15(25)3-11-8-26-2-1-12(11)22-24/h3-4,9-10H,1-2,5-8H2
InChIKeyCFBCQYNCUHJADI-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.98
Rot. Bonds3

About 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126929069) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126929069
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CN(c3cc(C(F)(F)F)ncn3)C1)CCSC2
InChIInChI=1S/C16H16F3N5OS/c17-16(18,19)13-4-14(21-9-20-13)23-5-10(6-23)7-24-15(25)3-11-8-26-2-1-12(11)22-24/h3-4,9-10H,1-2,5-8H2
InChIKeyCFBCQYNCUHJADI-UHFFFAOYSA-N
XLogP1.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(2-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929180
2-[(1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929081
2-[[1-(3-cyclopropylpyrazin-2-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929186
2-[(1-cyclopentylazetidin-3-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929025
2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928260
2-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929018
2-[[1-(morpholine-4-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126928957
2-[[1-[6-(dimethylamino)pyrimidin-4-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928656
6-methyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126863989
2-[[1-(1-methyl-2-oxopyrrolidin-3-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929165
2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929107
2-[[1-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929126

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126929069) is 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CC1CN(c3cc(C(F)(F)F)ncn3)C1)CCSC2.
What is the InChIKey of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is CFBCQYNCUHJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c17-16(18,19)13-4-14(21-9-20-13)23-5-10(6-23)7-24-15(25)3-11-8-26-2-1-12(11)22-24/h3-4,9-10H,1-2,5-8H2.
What are the key properties of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 383.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126929069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).