(2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C18H27BrClN3O3 — CID 135206577

IUPAC(2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1(C)CCN(c2c(Br)c(N)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C18H27BrClN3O3/c1-17(2,3)26-13(16(24)25)10-12(11(19)15(21)22-14(10)20)23-8-6-18(4,5)7-9-23/h13H,6-9H2,1-5H3,(H2,21,22)(H,24,25)/t13-/m0/s1
InChIKeyJSZHHAQPJLVDBJ-ZDUSSCGKSA-N
MW448.79 g/mol
LogP4.65
Rot. Bonds4

About (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206577) has the molecular formula C18H27BrClN3O3 and a molecular weight of 448.79 g/mol. Its IUPAC name is (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206577
Molecular FormulaC18H27BrClN3O3
Molecular Weight448.79 g/mol
Exact Mass447.09
IUPAC Name(2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1(C)CCN(c2c(Br)c(N)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C18H27BrClN3O3/c1-17(2,3)26-13(16(24)25)10-12(11(19)15(21)22-14(10)20)23-8-6-18(4,5)7-9-23/h13H,6-9H2,1-5H3,(H2,21,22)(H,24,25)/t13-/m0/s1
InChIKeyJSZHHAQPJLVDBJ-ZDUSSCGKSA-N
XLogP4.65
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 146373465
2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134538444
2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373392
2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206689
(2S)-2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206685
(2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206898
propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135207235
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607694
(2S)-2-[6-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572159
(2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000923
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373522
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118307744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206577) is (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CCN(c2c(Br)c(N)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JSZHHAQPJLVDBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27BrClN3O3/c1-17(2,3)26-13(16(24)25)10-12(11(19)15(21)22-14(10)20)23-8-6-18(4,5)7-9-23/h13H,6-9H2,1-5H3,(H2,21,22)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 448.79 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-amino-5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).