(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid

C22H21BrFN3O2 — CID 155235163

IUPAC(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CC[C@H]1c1cc(-c2ccnc(Br)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C22H21BrFN3O2/c1-13-12-27(22(28)29)9-7-17(13)19-11-18(15-6-8-25-20(23)10-15)21(26-19)14-2-4-16(24)5-3-14/h2-6,8,10-11,13,17,26H,7,9,12H2,1H3,(H,28,29)/t13-,17+/m0/s1
InChIKeyZPYBFYMMEUOPPN-SUMWQHHRSA-N
MW458.33 g/mol
LogP5.75
Rot. Bonds3

About (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid

(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 155235163) has the molecular formula C22H21BrFN3O2 and a molecular weight of 458.33 g/mol. Its IUPAC name is (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid
PubChem CID155235163
Molecular FormulaC22H21BrFN3O2
Molecular Weight458.33 g/mol
Exact Mass457.08
IUPAC Name(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CC[C@H]1c1cc(-c2ccnc(Br)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C22H21BrFN3O2/c1-13-12-27(22(28)29)9-7-17(13)19-11-18(15-6-8-25-20(23)10-15)21(26-19)14-2-4-16(24)5-3-14/h2-6,8,10-11,13,17,26H,7,9,12H2,1H3,(H,28,29)/t13-,17+/m0/s1
InChIKeyZPYBFYMMEUOPPN-SUMWQHHRSA-N
XLogP5.75
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155715274
[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]-morpholin-2-ylmethanone
CID 22958985
4-[3-(2-bromo-4-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-1-carboxylic acid
CID 155235337
1-[2-(1-acetylpiperidin-4-yl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
CID 164822235
3-(3-methyl-4-phenylpiperidine-1-carbonyl)-1H-pyrazole-5-carboxylic acid
CID 154846754
3,3,3-trifluoro-1-[4-[3-(4-fluorophenyl)imidazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxypropan-1-one
CID 162568811
4-(3-hydroxy-4-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 102963573
(2-fluoro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678232
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 141274437

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid (CID 155235163) is (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CC[C@H]1c1cc(-c2ccnc(Br)c2)c(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is ZPYBFYMMEUOPPN-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H21BrFN3O2/c1-13-12-27(22(28)29)9-7-17(13)19-11-18(15-6-8-25-20(23)10-15)21(26-19)14-2-4-16(24)5-3-14/h2-6,8,10-11,13,17,26H,7,9,12H2,1H3,(H,28,29)/t13-,17+/m0/s1.
What are the key properties of (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid?
(3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 458.33 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 155235163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).