tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate

C26H29BrFN3O2 — CID 155715271

IUPACtert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29BrFN3O2/c1-16-13-19(10-12-31(16)25(32)33-26(2,3)4)22-15-21(18-9-11-29-23(27)14-18)24(30-22)17-5-7-20(28)8-6-17/h5-9,11,14-16,19,30H,10,12-13H2,1-4H3
InChIKeyJPXTXUHFLCTYCT-UHFFFAOYSA-N
MW514.44 g/mol
LogP7.15
Rot. Bonds3

About tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 155715271) has the molecular formula C26H29BrFN3O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID155715271
Molecular FormulaC26H29BrFN3O2
Molecular Weight514.44 g/mol
Exact Mass513.14
IUPAC Nametert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29BrFN3O2/c1-16-13-19(10-12-31(16)25(32)33-26(2,3)4)22-15-21(18-9-11-29-23(27)14-18)24(30-22)17-5-7-20(28)8-6-17/h5-9,11,14-16,19,30H,10,12-13H2,1-4H3
InChIKeyJPXTXUHFLCTYCT-UHFFFAOYSA-N
XLogP7.15
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 57.15
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate (CID 155715271) is tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate is CC1CC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is JPXTXUHFLCTYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN3O2/c1-16-13-19(10-12-31(16)25(32)33-26(2,3)4)22-15-21(18-9-11-29-23(27)14-18)24(30-22)17-5-7-20(28)8-6-17/h5-9,11,14-16,19,30H,10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 514.44 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155715271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).