2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

C19H14F3N7O2S — CID 158844804

IUPAC2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCc1cc(-c2nnc(Cn3nc(-c4cnc(OCC(F)(F)F)nc4)ccc3=O)s2)ccn1
InChIInChI=1S/C19H14F3N7O2S/c1-11-6-12(4-5-23-11)17-27-26-15(32-17)9-29-16(30)3-2-14(28-29)13-7-24-18(25-8-13)31-10-19(20,21)22/h2-8H,9-10H2,1H3
InChIKeyGOQNYQRJPLRVGX-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.91
Rot. Bonds6

About 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 158844804) has the molecular formula C19H14F3N7O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID158844804
Molecular FormulaC19H14F3N7O2S
Molecular Weight461.43 g/mol
Exact Mass461.09
IUPAC Name2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCc1cc(-c2nnc(Cn3nc(-c4cnc(OCC(F)(F)F)nc4)ccc3=O)s2)ccn1
InChIInChI=1S/C19H14F3N7O2S/c1-11-6-12(4-5-23-11)17-27-26-15(32-17)9-29-16(30)3-2-14(28-29)13-7-24-18(25-8-13)31-10-19(20,21)22/h2-8H,9-10H2,1H3
InChIKeyGOQNYQRJPLRVGX-UHFFFAOYSA-N
XLogP2.91
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 158844804) is 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is Cc1cc(-c2nnc(Cn3nc(-c4cnc(OCC(F)(F)F)nc4)ccc3=O)s2)ccn1.
What is the InChIKey of 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is GOQNYQRJPLRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2S/c1-11-6-12(4-5-23-11)17-27-26-15(32-17)9-29-16(30)3-2-14(28-29)13-7-24-18(25-8-13)31-10-19(20,21)22/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 461.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 158844804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).