N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid

C23H24F3N5O3 — CID 166252640

IUPACN-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(-n2cnc3ccccc32)nc1)C12CCCN(CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c27-20(21-8-3-10-25(14-21)11-9-21)23-13-16-6-7-19(22-12-16)26-15-24-17-4-1-2-5-18(17)26;3-2(4,5)1(6)7/h1-2,4-7,12,15H,3,8-11,13-14H2,(H,23,27);(H,6,7)
InChIKeyURDYBCPXLIGVNG-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.16
Rot. Bonds4

About N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid

N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166252640) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166252640
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(-n2cnc3ccccc32)nc1)C12CCCN(CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c27-20(21-8-3-10-25(14-21)11-9-21)23-13-16-6-7-19(22-12-16)26-15-24-17-4-1-2-5-18(17)26;3-2(4,5)1(6)7/h1-2,4-7,12,15H,3,8-11,13-14H2,(H,23,27);(H,6,7)
InChIKeyURDYBCPXLIGVNG-UHFFFAOYSA-N
XLogP3.16
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166252640) is N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(-n2cnc3ccccc32)nc1)C12CCCN(CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is URDYBCPXLIGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c27-20(21-8-3-10-25(14-21)11-9-21)23-13-16-6-7-19(22-12-16)26-15-24-17-4-1-2-5-18(17)26;3-2(4,5)1(6)7/h1-2,4-7,12,15H,3,8-11,13-14H2,(H,23,27);(H,6,7).
What are the key properties of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166252640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).