(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C22H24BrFN2 — CID 153051795

IUPAC(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(Br)cn2)N1CC(C)(C)F
InChIInChI=1S/C22H24BrFN2/c1-14-10-18-17-7-5-4-6-15(17)11-19(18)21(26(14)13-22(2,3)24)20-9-8-16(23)12-25-20/h4-9,12,14,21H,10-11,13H2,1-3H3/t14-,21+/m1/s1
InChIKeyVHRZZLOAQMWOKF-SZNDQCEHSA-N
MW415.35 g/mol
LogP5.74
Rot. Bonds3

About (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 153051795) has the molecular formula C22H24BrFN2 and a molecular weight of 415.35 g/mol. Its IUPAC name is (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID153051795
Molecular FormulaC22H24BrFN2
Molecular Weight415.35 g/mol
Exact Mass414.11
IUPAC Name(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(Br)cn2)N1CC(C)(C)F
InChIInChI=1S/C22H24BrFN2/c1-14-10-18-17-7-5-4-6-15(17)11-19(18)21(26(14)13-22(2,3)24)20-9-8-16(23)12-25-20/h4-9,12,14,21H,10-11,13H2,1-3H3/t14-,21+/m1/s1
InChIKeyVHRZZLOAQMWOKF-SZNDQCEHSA-N
XLogP5.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine
CID 167568129
(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 148603901
8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol
CID 158841731
(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 161080768
[2-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]-4-pyridinyl]methanol
CID 158363576
methyl (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoate
CID 159367180
2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol
CID 159172635
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 146266963
4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]benzoic acid
CID 162229995
methyl 4-[4-[3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]propyl]piperazin-1-yl]butanoate
CID 159114495
2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid
CID 157262070
ethyl 2-[2-[(2S,3S)-3-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]butan-2-yl]oxyethoxy]acetate
CID 147813656

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (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) is (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(Br)cn2)N1CC(C)(C)F.
What is the InChIKey of (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is VHRZZLOAQMWOKF-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H24BrFN2/c1-14-10-18-17-7-5-4-6-15(17)11-19(18)21(26(14)13-22(2,3)24)20-9-8-16(23)12-25-20/h4-9,12,14,21H,10-11,13H2,1-3H3/t14-,21+/m1/s1.
What are the key properties of (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 415.35 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(5-bromo-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 153051795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).