3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C24H20F3N5O2S — CID 121397847

IUPAC3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCc1cc(Oc2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)cc(-c3ncc(C)s3)c2)ccn1
InChIInChI=1S/C24H20F3N5O2S/c1-13-8-18(6-7-28-13)34-19-10-16(9-17(11-19)23-29-12-14(2)35-23)22(33)30-15(3)20-4-5-21(32-31-20)24(25,26)27/h4-12,15H,1-3H3,(H,30,33)/t15-/m1/s1
InChIKeyDZQXNDYGTRQHHO-OAHLLOKOSA-N
MW499.52 g/mol
LogP5.91
Rot. Bonds6

About 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 121397847) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
PubChem CID121397847
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCc1cc(Oc2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)cc(-c3ncc(C)s3)c2)ccn1
InChIInChI=1S/C24H20F3N5O2S/c1-13-8-18(6-7-28-13)34-19-10-16(9-17(11-19)23-29-12-14(2)35-23)22(33)30-15(3)20-4-5-21(32-31-20)24(25,26)27/h4-12,15H,1-3H3,(H,30,33)/t15-/m1/s1
InChIKeyDZQXNDYGTRQHHO-OAHLLOKOSA-N
XLogP5.91
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 121397847) is 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is Cc1cc(Oc2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)cc(-c3ncc(C)s3)c2)ccn1.
What is the InChIKey of 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The InChIKey is DZQXNDYGTRQHHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c1-13-8-18(6-7-28-13)34-19-10-16(9-17(11-19)23-29-12-14(2)35-23)22(33)30-15(3)20-4-5-21(32-31-20)24(25,26)27/h4-12,15H,1-3H3,(H,30,33)/t15-/m1/s1.
What are the key properties of 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 499.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 121397847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).