(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C22H22BrFN4O2 — CID 156502842

IUPAC(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cn2cc(Br)cc(F)c2n1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C22H22BrFN4O2/c23-16-9-17(24)21-25-18(12-28(21)11-16)22(30)27-8-6-19(20(29)13-27)26-7-5-14-3-1-2-4-15(14)10-26/h1-4,9,11-12,19-20,29H,5-8,10,13H2/t19-,20-/m0/s1
InChIKeyCYUSXKQNWAHYNR-PMACEKPBSA-N
MW473.35 g/mol
LogP2.87
Rot. Bonds2

About (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156502842) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID156502842
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC Name(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cn2cc(Br)cc(F)c2n1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C22H22BrFN4O2/c23-16-9-17(24)21-25-18(12-28(21)11-16)22(30)27-8-6-19(20(29)13-27)26-7-5-14-3-1-2-4-15(14)10-26/h1-4,9,11-12,19-20,29H,5-8,10,13H2/t19-,20-/m0/s1
InChIKeyCYUSXKQNWAHYNR-PMACEKPBSA-N
XLogP2.87
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 156502842) is (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is O=C(c1cn2cc(Br)cc(F)c2n1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is CYUSXKQNWAHYNR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c23-16-9-17(24)21-25-18(12-28(21)11-16)22(30)27-8-6-19(20(29)13-27)26-7-5-14-3-1-2-4-15(14)10-26/h1-4,9,11-12,19-20,29H,5-8,10,13H2/t19-,20-/m0/s1.
What are the key properties of (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 473.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156502842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).