[6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

C23H22BrF3N4O3 — CID 156793499

IUPAC[6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1cn2cc(Br)cc(C(O)C(F)(F)F)c2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C23H22BrF3N4O3/c24-15-7-16(19(33)23(25,26)27)20-29-17(11-31(20)10-15)21(34)30-6-5-22(18(32)12-30)8-13-3-1-2-4-14(13)9-28-22/h1-4,7,10-11,18-19,28,32-33H,5-6,8-9,12H2/t18-,19?,22+/m1/s1
InChIKeyWQYAFOOVICHDDF-VWIBBUNHSA-N
MW539.35 g/mol
LogP2.98
Rot. Bonds2

About [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

[6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (PubChem CID 156793499) has the molecular formula C23H22BrF3N4O3 and a molecular weight of 539.35 g/mol. Its IUPAC name is [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
PubChem CID156793499
Molecular FormulaC23H22BrF3N4O3
Molecular Weight539.35 g/mol
Exact Mass538.08
IUPAC Name[6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1cn2cc(Br)cc(C(O)C(F)(F)F)c2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C23H22BrF3N4O3/c24-15-7-16(19(33)23(25,26)27)20-29-17(11-31(20)10-15)21(34)30-6-5-22(18(32)12-30)8-13-3-1-2-4-14(13)9-28-22/h1-4,7,10-11,18-19,28,32-33H,5-6,8-9,12H2/t18-,19?,22+/m1/s1
InChIKeyWQYAFOOVICHDDF-VWIBBUNHSA-N
XLogP2.98
TPSA90.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.35
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (CID 156793499) is [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is O=C(c1cn2cc(Br)cc(C(O)C(F)(F)F)c2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1.
What is the InChIKey of [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is WQYAFOOVICHDDF-VWIBBUNHSA-N. The full InChI is InChI=1S/C23H22BrF3N4O3/c24-15-7-16(19(33)23(25,26)27)20-29-17(11-31(20)10-15)21(34)30-6-5-22(18(32)12-30)8-13-3-1-2-4-14(13)9-28-22/h1-4,7,10-11,18-19,28,32-33H,5-6,8-9,12H2/t18-,19?,22+/m1/s1.
What are the key properties of [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
[6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 539.35 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-8-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 156793499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).