3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol

C18H19BrF3N3O — CID 166473190

IUPAC3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c(ccc(N)c2F)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)CO
InChIInChI=1S/C18H19BrF3N3O/c1-10-6-13-12(3-4-14(23)16(13)20)17(15-5-2-11(19)7-24-15)25(10)8-18(21,22)9-26/h2-5,7,10,17,26H,6,8-9,23H2,1H3/t10-,17+/m1/s1
InChIKeyFLBMKNGHVKBXCN-QGHHPUGFSA-N
MW430.27 g/mol
LogP3.53
Rot. Bonds4

About 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol

3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 166473190) has the molecular formula C18H19BrF3N3O and a molecular weight of 430.27 g/mol. Its IUPAC name is 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol
PubChem CID166473190
Molecular FormulaC18H19BrF3N3O
Molecular Weight430.27 g/mol
Exact Mass429.07
IUPAC Name3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c(ccc(N)c2F)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)CO
InChIInChI=1S/C18H19BrF3N3O/c1-10-6-13-12(3-4-14(23)16(13)20)17(15-5-2-11(19)7-24-15)25(10)8-18(21,22)9-26/h2-5,7,10,17,26H,6,8-9,23H2,1H3/t10-,17+/m1/s1
InChIKeyFLBMKNGHVKBXCN-QGHHPUGFSA-N
XLogP3.53
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol with MolForge

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Related Compounds

(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 146518471
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 146266963
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166473229
2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 134453558
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 146267014
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134477448
(1R,3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 140865876
(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 134478361
(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 153051795
1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 134477386
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 163736386
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 139374356

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol (CID 166473190) is 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c(ccc(N)c2F)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is FLBMKNGHVKBXCN-QGHHPUGFSA-N. The full InChI is InChI=1S/C18H19BrF3N3O/c1-10-6-13-12(3-4-14(23)16(13)20)17(15-5-2-11(19)7-24-15)25(10)8-18(21,22)9-26/h2-5,7,10,17,26H,6,8-9,23H2,1H3/t10-,17+/m1/s1.
What are the key properties of 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol?
3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 430.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 166473190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).