N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

C22H20F3N5O6S — CID 11957778

IUPACN-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cnc(N2CC3C(C2)C3NS(=O)(=O)c2ccc3ccccc3c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O4S.C2HF3O2/c26-19(23-27)14-8-21-20(22-9-14)25-10-16-17(11-25)18(16)24-30(28,29)15-6-5-12-3-1-2-4-13(12)7-15;3-2(4,5)1(6)7/h1-9,16-18,24,27H,10-11H2,(H,23,26);(H,6,7)
InChIKeyDPGCVMVRRJCUOI-UHFFFAOYSA-N
MW539.49 g/mol
LogP1.80
Rot. Bonds5

About N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11957778) has the molecular formula C22H20F3N5O6S and a molecular weight of 539.49 g/mol. Its IUPAC name is N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11957778
Molecular FormulaC22H20F3N5O6S
Molecular Weight539.49 g/mol
Exact Mass539.11
IUPAC NameN-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cnc(N2CC3C(C2)C3NS(=O)(=O)c2ccc3ccccc3c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O4S.C2HF3O2/c26-19(23-27)14-8-21-20(22-9-14)25-10-16-17(11-25)18(16)24-30(28,29)15-6-5-12-3-1-2-4-13(12)7-15;3-2(4,5)1(6)7/h1-9,16-18,24,27H,10-11H2,(H,23,26);(H,6,7)
InChIKeyDPGCVMVRRJCUOI-UHFFFAOYSA-N
XLogP1.80
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 11957778) is N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)c1cnc(N2CC3C(C2)C3NS(=O)(=O)c2ccc3ccccc3c2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DPGCVMVRRJCUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S.C2HF3O2/c26-19(23-27)14-8-21-20(22-9-14)25-10-16-17(11-25)18(16)24-30(28,29)15-6-5-12-3-1-2-4-13(12)7-15;3-2(4,5)1(6)7/h1-9,16-18,24,27H,10-11H2,(H,23,26);(H,6,7).
What are the key properties of N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11957778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).