(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid

C11H19F4N5O5S2 — CID 175732279

IUPAC(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid
SMILESCN1C[C@@H](F)C[C@@H](N(c2cnn(C)c2)S(N)(=O)=O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H18FN5O2S.CHF3O3S/c1-14-5-8(11)3-9(6-14)16(19(12,17)18)10-4-13-15(2)7-10;2-1(3,4)8(5,6)7/h4,7-9H,3,5-6H2,1-2H3,(H2,12,17,18);(H,5,6,7)/t8-,9+;/m0./s1
InChIKeyYRIVJHSZJSHGCQ-OULXEKPRSA-N
MW441.43 g/mol
LogP-0.13
Rot. Bonds3

About (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid

(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid (PubChem CID 175732279) has the molecular formula C11H19F4N5O5S2 and a molecular weight of 441.43 g/mol. Its IUPAC name is (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid
PubChem CID175732279
Molecular FormulaC11H19F4N5O5S2
Molecular Weight441.43 g/mol
Exact Mass441.08
IUPAC Name(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid
SMILESCN1C[C@@H](F)C[C@@H](N(c2cnn(C)c2)S(N)(=O)=O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H18FN5O2S.CHF3O3S/c1-14-5-8(11)3-9(6-14)16(19(12,17)18)10-4-13-15(2)7-10;2-1(3,4)8(5,6)7/h4,7-9H,3,5-6H2,1-2H3,(H2,12,17,18);(H,5,6,7)/t8-,9+;/m0./s1
InChIKeyYRIVJHSZJSHGCQ-OULXEKPRSA-N
XLogP-0.13
TPSA138.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid?
The IUPAC name of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid (CID 175732279) is (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid.
What is the SMILES notation for (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid?
The canonical SMILES for (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid is CN1C[C@@H](F)C[C@@H](N(c2cnn(C)c2)S(N)(=O)=O)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid?
The InChIKey is YRIVJHSZJSHGCQ-OULXEKPRSA-N. The full InChI is InChI=1S/C10H18FN5O2S.CHF3O3S/c1-14-5-8(11)3-9(6-14)16(19(12,17)18)10-4-13-15(2)7-10;2-1(3,4)8(5,6)7/h4,7-9H,3,5-6H2,1-2H3,(H2,12,17,18);(H,5,6,7)/t8-,9+;/m0./s1.
What are the key properties of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid?
(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid has a molecular weight of 441.43 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175732279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).