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

C23H23ClF5N7O3S — CID 134281468

IUPAC(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClF2N7OS.C2HF3O2/c1-20(2)19(25)28-21(11-23,12-33(20,32)26-3)15-8-13(4-6-16(15)24)17-10-31(30-29-17)18-7-5-14(22)9-27-18;3-2(4,5)1(6)7/h4-10H,11-12H2,1-3H3,(H2,25,28);(H,6,7)/t21-,33+;/m0./s1
InChIKeySGEHZPSYABMPLF-VMSUVOOXSA-N
MW607.99 g/mol
LogP4.17
Rot. Bonds4

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

(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 134281468) has the molecular formula C23H23ClF5N7O3S and a molecular weight of 607.99 g/mol. Its IUPAC name is (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID134281468
Molecular FormulaC23H23ClF5N7O3S
Molecular Weight607.99 g/mol
Exact Mass607.12
IUPAC Name(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClF2N7OS.C2HF3O2/c1-20(2)19(25)28-21(11-23,12-33(20,32)26-3)15-8-13(4-6-16(15)24)17-10-31(30-29-17)18-7-5-14(22)9-27-18;3-2(4,5)1(6)7/h4-10H,11-12H2,1-3H3,(H2,25,28);(H,6,7)/t21-,33+;/m0./s1
InChIKeySGEHZPSYABMPLF-VMSUVOOXSA-N
XLogP4.17
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-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 (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (CID 134281468) is (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is CN=[S@@]1(=O)C[C@@](CF)(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 (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SGEHZPSYABMPLF-VMSUVOOXSA-N. The full InChI is InChI=1S/C21H22ClF2N7OS.C2HF3O2/c1-20(2)19(25)28-21(11-23,12-33(20,32)26-3)15-8-13(4-6-16(15)24)17-10-31(30-29-17)18-7-5-14(22)9-27-18;3-2(4,5)1(6)7/h4-10H,11-12H2,1-3H3,(H2,25,28);(H,6,7)/t21-,33+;/m0./s1.
What are the key properties of (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
(1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 607.99 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134281468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).