6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile

C20H16F3N5OS — CID 58377030

IUPAC6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile
SMILESC=C1CC(C)(c2cc(CC(=O)c3ccc(C#N)cn3)cnc2C(F)(F)F)N=C(N)S1
InChIInChI=1S/C20H16F3N5OS/c1-11-7-19(2,28-18(25)30-11)14-5-13(10-27-17(14)20(21,22)23)6-16(29)15-4-3-12(8-24)9-26-15/h3-5,9-10H,1,6-7H2,2H3,(H2,25,28)
InChIKeyTVWFPWDZYJGTHZ-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.97
Rot. Bonds4

About 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile

6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile (PubChem CID 58377030) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile
PubChem CID58377030
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC Name6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile
SMILESC=C1CC(C)(c2cc(CC(=O)c3ccc(C#N)cn3)cnc2C(F)(F)F)N=C(N)S1
InChIInChI=1S/C20H16F3N5OS/c1-11-7-19(2,28-18(25)30-11)14-5-13(10-27-17(14)20(21,22)23)6-16(29)15-4-3-12(8-24)9-26-15/h3-5,9-10H,1,6-7H2,2H3,(H2,25,28)
InChIKeyTVWFPWDZYJGTHZ-UHFFFAOYSA-N
XLogP3.97
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile (CID 58377030) is 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile is C=C1CC(C)(c2cc(CC(=O)c3ccc(C#N)cn3)cnc2C(F)(F)F)N=C(N)S1.
What is the InChIKey of 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile?
The InChIKey is TVWFPWDZYJGTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-11-7-19(2,28-18(25)30-11)14-5-13(10-27-17(14)20(21,22)23)6-16(29)15-4-3-12(8-24)9-26-15/h3-5,9-10H,1,6-7H2,2H3,(H2,25,28).
What are the key properties of 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile?
6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 431.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58377030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).