(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C20H21BrClN3O — CID 50917780

IUPAC(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H21BrClN3O/c1-25-15-7-8-17(25)19(16(10-15)12-2-4-13(22)5-3-12)20(26)24-14-6-9-18(21)23-11-14/h2-6,9,11,15-17,19H,7-8,10H2,1H3,(H,24,26)/t15?,16-,17?,19+/m1/s1
InChIKeyDAXFTWVNVGRVQC-AFNJWWOFSA-N
MW434.77 g/mol
LogP4.70
Rot. Bonds3

About (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 50917780) has the molecular formula C20H21BrClN3O and a molecular weight of 434.77 g/mol. Its IUPAC name is (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID50917780
Molecular FormulaC20H21BrClN3O
Molecular Weight434.77 g/mol
Exact Mass433.06
IUPAC Name(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H21BrClN3O/c1-25-15-7-8-17(25)19(16(10-15)12-2-4-13(22)5-3-12)20(26)24-14-6-9-18(21)23-11-14/h2-6,9,11,15-17,19H,7-8,10H2,1H3,(H,24,26)/t15?,16-,17?,19+/m1/s1
InChIKeyDAXFTWVNVGRVQC-AFNJWWOFSA-N
XLogP4.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 46226543
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 91414318
(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 16747876
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 59957969
N-(6-bromo-3-pyridinyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 103789368
1-[3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 19006316

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 50917780) is (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is DAXFTWVNVGRVQC-AFNJWWOFSA-N. The full InChI is InChI=1S/C20H21BrClN3O/c1-25-15-7-8-17(25)19(16(10-15)12-2-4-13(22)5-3-12)20(26)24-14-6-9-18(21)23-11-14/h2-6,9,11,15-17,19H,7-8,10H2,1H3,(H,24,26)/t15?,16-,17?,19+/m1/s1.
What are the key properties of (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 434.77 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 50917780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).