N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide

C19H20F3N5O2S — CID 89095041

IUPACN'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/N=C(\N)c3ncc(F)cc3F)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H20F3N5O2S/c1-18(2)17(24)27-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)26-16(23)15-14(22)6-10(20)8-25-15/h4-8H,9H2,1-3H3,(H2,23,26)(H2,24,27)/t19-/m0/s1
InChIKeyXANOCHKJRHQOAR-IBGZPJMESA-N
MW439.46 g/mol
LogP2.32
Rot. Bonds3

About N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide

N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide (PubChem CID 89095041) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide
PubChem CID89095041
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC NameN'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/N=C(\N)c3ncc(F)cc3F)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H20F3N5O2S/c1-18(2)17(24)27-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)26-16(23)15-14(22)6-10(20)8-25-15/h4-8H,9H2,1-3H3,(H2,23,26)(H2,24,27)/t19-/m0/s1
InChIKeyXANOCHKJRHQOAR-IBGZPJMESA-N
XLogP2.32
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide?
The IUPAC name of N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide (CID 89095041) is N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide.
What is the SMILES notation for N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide?
The canonical SMILES for N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide is CC1(C)C(N)=N[C@](C)(c2cc(/N=C(\N)c3ncc(F)cc3F)ccc2F)CS1(=O)=O.
What is the InChIKey of N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide?
The InChIKey is XANOCHKJRHQOAR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-18(2)17(24)27-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)26-16(23)15-14(22)6-10(20)8-25-15/h4-8H,9H2,1-3H3,(H2,23,26)(H2,24,27)/t19-/m0/s1.
What are the key properties of N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide?
N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide has a molecular weight of 439.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide is sourced from PubChem (CID 89095041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).