2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one

C16H15F3N5O2PS — CID 170284215

IUPAC2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCC(F)(P)COc1ncc(-c2ccc(=O)n(Cc3cnc(C(F)F)s3)n2)cn1
InChIInChI=1S/C16H15F3N5O2PS/c1-16(19,27)8-26-15-21-4-9(5-22-15)11-2-3-12(25)24(23-11)7-10-6-20-14(28-10)13(17)18/h2-6,13H,7-8,27H2,1H3
InChIKeyMTIDGQXVFQPIAR-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.08
Rot. Bonds7

About 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one

2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 170284215) has the molecular formula C16H15F3N5O2PS and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID170284215
Molecular FormulaC16H15F3N5O2PS
Molecular Weight429.36 g/mol
Exact Mass429.06
IUPAC Name2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCC(F)(P)COc1ncc(-c2ccc(=O)n(Cc3cnc(C(F)F)s3)n2)cn1
InChIInChI=1S/C16H15F3N5O2PS/c1-16(19,27)8-26-15-21-4-9(5-22-15)11-2-3-12(25)24(23-11)7-10-6-20-14(28-10)13(17)18/h2-6,13H,7-8,27H2,1H3
InChIKeyMTIDGQXVFQPIAR-UHFFFAOYSA-N
XLogP3.08
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
CID 170283985
2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170204639
6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
CID 170316197
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-[[3-(methylsulfanylmethyl)-1,2-oxazol-5-yl]methyl]pyridazin-3-one
CID 170283966
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158268340
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
2-[(Z)-3-methylpent-2-enyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 174112849
6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one
CID 170283963
5-(chloromethyl)-2-ethyl-1,3-thiazole;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;(2-ethyl-1,3-thiazol-5-yl)methanol;2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-6-(2-propoxypyrimidin-5-yl)pyridazin-3-one;2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 161238541
6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
2-[(5-fluoro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-5-yl]pyridazin-3-one;2-(furan-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;3-[[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]methyl]benzonitrile
CID 161294986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one (CID 170284215) is 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one is CC(F)(P)COc1ncc(-c2ccc(=O)n(Cc3cnc(C(F)F)s3)n2)cn1.
What is the InChIKey of 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is MTIDGQXVFQPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N5O2PS/c1-16(19,27)8-26-15-21-4-9(5-22-15)11-2-3-12(25)24(23-11)7-10-6-20-14(28-10)13(17)18/h2-6,13H,7-8,27H2,1H3.
What are the key properties of 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 429.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 170284215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).