1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C16H14F3N5O3S — CID 59443720

IUPAC1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(C(F)(F)F)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C16H14F3N5O3S/c1-8-12(2-3-21-24-8)27-13-4-9(16(17,18)19)5-20-14(13)23-15-22-10(7-28-15)11(26)6-25/h2-5,7,11,25-26H,6H2,1H3,(H,20,22,23)
InChIKeyYOYIESBPFWDXHC-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443720) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443720
Molecular FormulaC16H14F3N5O3S
Molecular Weight413.38 g/mol
Exact Mass413.08
IUPAC Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(C(F)(F)F)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C16H14F3N5O3S/c1-8-12(2-3-21-24-8)27-13-4-9(16(17,18)19)5-20-14(13)23-15-22-10(7-28-15)11(26)6-25/h2-5,7,11,25-26H,6H2,1H3,(H,20,22,23)
InChIKeyYOYIESBPFWDXHC-UHFFFAOYSA-N
XLogP3.22
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443720) is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1nnccc1Oc1cc(C(F)(F)F)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is YOYIESBPFWDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c1-8-12(2-3-21-24-8)27-13-4-9(16(17,18)19)5-20-14(13)23-15-22-10(7-28-15)11(26)6-25/h2-5,7,11,25-26H,6H2,1H3,(H,20,22,23).
What are the key properties of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 413.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).