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

C22H21F3N6O4 — CID 159523435

IUPACN-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cnc(N2CC3C(C2)C3NCc2ccc3ccccc3n2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6O2.C2HF3O2/c27-19(25-28)13-7-22-20(23-8-13)26-10-15-16(11-26)18(15)21-9-14-6-5-12-3-1-2-4-17(12)24-14;3-2(4,5)1(6)7/h1-8,15-16,18,21,28H,9-11H2,(H,25,27);(H,6,7)
InChIKeyMCCBKHJSNSFORA-UHFFFAOYSA-N
MW490.44 g/mol
LogP2.00
Rot. Bonds5

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

N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159523435) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID159523435
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC NameN-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cnc(N2CC3C(C2)C3NCc2ccc3ccccc3n2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6O2.C2HF3O2/c27-19(25-28)13-7-22-20(23-8-13)26-10-15-16(11-26)18(15)21-9-14-6-5-12-3-1-2-4-17(12)24-14;3-2(4,5)1(6)7/h1-8,15-16,18,21,28H,9-11H2,(H,25,27);(H,6,7)
InChIKeyMCCBKHJSNSFORA-UHFFFAOYSA-N
XLogP2.00
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.00
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-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 159523435) is N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-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-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)c1cnc(N2CC3C(C2)C3NCc2ccc3ccccc3n2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MCCBKHJSNSFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C2HF3O2/c27-19(25-28)13-7-22-20(23-8-13)26-10-15-16(11-26)18(15)21-9-14-6-5-12-3-1-2-4-17(12)24-14;3-2(4,5)1(6)7/h1-8,15-16,18,21,28H,9-11H2,(H,25,27);(H,6,7).
What are the key properties of N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2-[6-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.44 g/mol, XLogP of 2.00, 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-(quinolin-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159523435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).