[(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate

C23H22ClF4N7O3S — CID 134281549

IUPAC[(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
SMILESCN=[S@]1(=O)C(OC(=O)C(F)(F)F)[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C23H22ClF4N7O3S/c1-21(2)18(29)32-22(3,20(39(21,37)30-4)38-19(36)23(26,27)28)14-9-12(5-7-15(14)25)16-11-35(34-33-16)17-8-6-13(24)10-31-17/h5-11,20H,1-4H3,(H2,29,32)/t20?,22-,39+/m1/s1
InChIKeyNIVYZBPGLHOQKK-XIEDIWMGSA-N
MW587.99 g/mol
LogP4.02
Rot. Bonds4

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

[(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134281549) has the molecular formula C23H22ClF4N7O3S and a molecular weight of 587.99 g/mol. Its IUPAC name is [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID134281549
Molecular FormulaC23H22ClF4N7O3S
Molecular Weight587.99 g/mol
Exact Mass587.11
IUPAC Name[(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
SMILESCN=[S@]1(=O)C(OC(=O)C(F)(F)F)[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C23H22ClF4N7O3S/c1-21(2)18(29)32-22(3,20(39(21,37)30-4)38-19(36)23(26,27)28)14-9-12(5-7-15(14)25)16-11-35(34-33-16)17-8-6-13(24)10-31-17/h5-11,20H,1-4H3,(H2,29,32)/t20?,22-,39+/m1/s1
InChIKeyNIVYZBPGLHOQKK-XIEDIWMGSA-N
XLogP4.02
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

(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
(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 134281461
(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
CID 134281462
[(1R,3S)-5-amino-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-2-yl] 2,2,2-trifluoroacetate
CID 134281465
(1R,3S)-3-[5-[1-(5-chloropyridin-2-yl)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
(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
CID 134281469
6-[4-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 134281523
6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 134281525
[(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-yl]carbamic acid
CID 134281529
[(1R,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-yl]carbamic acid
CID 134281531
(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
(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
CID 134281548

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate (CID 134281549) is [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate is CN=[S@]1(=O)C(OC(=O)C(F)(F)F)[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is NIVYZBPGLHOQKK-XIEDIWMGSA-N. The full InChI is InChI=1S/C23H22ClF4N7O3S/c1-21(2)18(29)32-22(3,20(39(21,37)30-4)38-19(36)23(26,27)28)14-9-12(5-7-15(14)25)16-11-35(34-33-16)17-8-6-13(24)10-31-17/h5-11,20H,1-4H3,(H2,29,32)/t20?,22-,39+/m1/s1.
What are the key properties of [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
[(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 587.99 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134281549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).