N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H18BrF3N4O3 — CID 167797744

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1ccc2cncc(Br)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17BrN4O.C2HF3O2/c17-12-8-18-7-11-1-2-13(19-15(11)12)16(22)20-14-9-21-5-3-10(14)4-6-21;3-2(4,5)1(6)7/h1-2,7-8,10,14H,3-6,9H2,(H,20,22);(H,6,7)/t14-;/m1./s1
InChIKeyBKUNUJDFLGEGFP-PFEQFJNWSA-N
MW475.27 g/mol
LogP2.85
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167797744) has the molecular formula C18H18BrF3N4O3 and a molecular weight of 475.27 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167797744
Molecular FormulaC18H18BrF3N4O3
Molecular Weight475.27 g/mol
Exact Mass474.05
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1ccc2cncc(Br)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17BrN4O.C2HF3O2/c17-12-8-18-7-11-1-2-13(19-15(11)12)16(22)20-14-9-21-5-3-10(14)4-6-21;3-2(4,5)1(6)7/h1-2,7-8,10,14H,3-6,9H2,(H,20,22);(H,6,7)/t14-;/m1./s1
InChIKeyBKUNUJDFLGEGFP-PFEQFJNWSA-N
XLogP2.85
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 167797744) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN2CCC1CC2)c1ccc2cncc(Br)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BKUNUJDFLGEGFP-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H17BrN4O.C2HF3O2/c17-12-8-18-7-11-1-2-13(19-15(11)12)16(22)20-14-9-21-5-3-10(14)4-6-21;3-2(4,5)1(6)7/h1-2,7-8,10,14H,3-6,9H2,(H,20,22);(H,6,7)/t14-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167797744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).