(6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid

C23H25ClF5N7O3S — CID 122575070

IUPAC(6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid
SMILESC/N=S1\C(N)C(C)(C)[NH+]([O-])C[C@]1(CF)c1cc(-c2cn(-c3ccc(Cl)cn3)nn2)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClF2N7OS.C2HF3O2/c1-20(2)19(25)33(26-3)21(11-23,12-31(20)32)15-8-13(4-6-16(15)24)17-10-30(29-28-17)18-7-5-14(22)9-27-18;3-2(4,5)1(6)7/h4-10,19,31H,11-12,25H2,1-3H3;(H,6,7)/t19?,21-,33?;/m1./s1
InChIKeyYKBBBEIKDIDSGI-GGDOPWTQSA-N
MW610.01 g/mol
LogP2.81
Rot. Bonds4

About (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid

(6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 122575070) has the molecular formula C23H25ClF5N7O3S and a molecular weight of 610.01 g/mol. Its IUPAC name is (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid
PubChem CID122575070
Molecular FormulaC23H25ClF5N7O3S
Molecular Weight610.01 g/mol
Exact Mass609.13
IUPAC Name(6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid
SMILESC/N=S1\C(N)C(C)(C)[NH+]([O-])C[C@]1(CF)c1cc(-c2cn(-c3ccc(Cl)cn3)nn2)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClF2N7OS.C2HF3O2/c1-20(2)19(25)33(26-3)21(11-23,12-31(20)32)15-8-13(4-6-16(15)24)17-10-30(29-28-17)18-7-5-14(22)9-27-18;3-2(4,5)1(6)7/h4-10,19,31H,11-12,25H2,1-3H3;(H,6,7)/t19?,21-,33?;/m1./s1
InChIKeyYKBBBEIKDIDSGI-GGDOPWTQSA-N
XLogP2.81
TPSA146.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.01
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid (CID 122575070) is (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid is C/N=S1\C(N)C(C)(C)[NH+]([O-])C[C@]1(CF)c1cc(-c2cn(-c3ccc(Cl)cn3)nn2)ccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YKBBBEIKDIDSGI-GGDOPWTQSA-N. The full InChI is InChI=1S/C21H24ClF2N7OS.C2HF3O2/c1-20(2)19(25)33(26-3)21(11-23,12-31(20)32)15-8-13(4-6-16(15)24)17-10-30(29-28-17)18-7-5-14(22)9-27-18;3-2(4,5)1(6)7/h4-10,19,31H,11-12,25H2,1-3H3;(H,6,7)/t19?,21-,33?;/m1./s1.
What are the key properties of (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid?
(6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 610.01 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-6-(fluoromethyl)-3,3-dimethyl-1-methylimino-4-oxido-1,4-thiazinan-4-ium-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122575070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).