(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid

C23H24ClF4N7O3S — CID 134281547

IUPAC(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClFN7OS.C2HF3O2/c1-20(2)19(24)27-21(3,12-32(20,31)25-4)15-9-13(5-7-16(15)23)17-11-30(29-28-17)18-8-6-14(22)10-26-18;3-2(4,5)1(6)7/h5-11H,12H2,1-4H3,(H2,24,27);(H,6,7)/t21-,32?;/m0./s1
InChIKeyVKCSLLODVCJRQQ-PCTZJKPCSA-N
MW590.00 g/mol
LogP4.22
Rot. Bonds3

About (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid

(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 134281547) has the molecular formula C23H24ClF4N7O3S and a molecular weight of 590.00 g/mol. Its IUPAC name is (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID134281547
Molecular FormulaC23H24ClF4N7O3S
Molecular Weight590.00 g/mol
Exact Mass589.13
IUPAC Name(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClFN7OS.C2HF3O2/c1-20(2)19(24)27-21(3,12-32(20,31)25-4)15-9-13(5-7-16(15)23)17-11-30(29-28-17)18-8-6-14(22)10-26-18;3-2(4,5)1(6)7/h5-11H,12H2,1-4H3,(H2,24,27);(H,6,7)/t21-,32?;/m0./s1
InChIKeyVKCSLLODVCJRQQ-PCTZJKPCSA-N
XLogP4.22
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (CID 134281547) is (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is CN=S1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VKCSLLODVCJRQQ-PCTZJKPCSA-N. The full InChI is InChI=1S/C21H23ClFN7OS.C2HF3O2/c1-20(2)19(24)27-21(3,12-32(20,31)25-4)15-9-13(5-7-16(15)23)17-11-30(29-28-17)18-8-6-14(22)10-26-18;3-2(4,5)1(6)7/h5-11H,12H2,1-4H3,(H2,24,27);(H,6,7)/t21-,32?;/m0./s1.
What are the key properties of (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
(3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 590.00 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134281547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).