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

C22H20F3N5O5S — CID 66876946

IUPAC2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnc(N2CC3C(C2)C3NS(=O)(=O)c2ccc3ccccc3c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O3S.C2HF3O2/c21-19(26)14-8-22-20(23-9-14)25-10-16-17(11-25)18(16)24-29(27,28)15-6-5-12-3-1-2-4-13(12)7-15;3-2(4,5)1(6)7/h1-9,16-18,24H,10-11H2,(H2,21,26);(H,6,7)
InChIKeyKHVDIECBJVMFKD-UHFFFAOYSA-N
MW523.49 g/mol
LogP1.78
Rot. Bonds5

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

2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66876946) has the molecular formula C22H20F3N5O5S and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66876946
Molecular FormulaC22H20F3N5O5S
Molecular Weight523.49 g/mol
Exact Mass523.11
IUPAC Name2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnc(N2CC3C(C2)C3NS(=O)(=O)c2ccc3ccccc3c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O3S.C2HF3O2/c21-19(26)14-8-22-20(23-9-14)25-10-16-17(11-25)18(16)24-29(27,28)15-6-5-12-3-1-2-4-13(12)7-15;3-2(4,5)1(6)7/h1-9,16-18,24H,10-11H2,(H2,21,26);(H,6,7)
InChIKeyKHVDIECBJVMFKD-UHFFFAOYSA-N
XLogP1.78
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 66876946) is 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 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 2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cnc(N2CC3C(C2)C3NS(=O)(=O)c2ccc3ccccc3c2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KHVDIECBJVMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S.C2HF3O2/c21-19(26)14-8-22-20(23-9-14)25-10-16-17(11-25)18(16)24-29(27,28)15-6-5-12-3-1-2-4-13(12)7-15;3-2(4,5)1(6)7/h1-9,16-18,24H,10-11H2,(H2,21,26);(H,6,7).
What are the key properties of 2-[6-(naphthalen-2-ylsulfonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
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 523.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 66876946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).