tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate

C26H29BrFN3O2 — CID 155235172

IUPACtert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc(-c2ccnc(Br)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C26H29BrFN3O2/c1-16-15-31(25(32)33-26(2,3)4)12-10-20(16)22-14-21(18-9-11-29-23(27)13-18)24(30-22)17-5-7-19(28)8-6-17/h5-9,11,13-14,16,20,30H,10,12,15H2,1-4H3/t16-,20-/m0/s1
InChIKeyRYLQAFZCABKEGQ-JXFKEZNVSA-N
MW514.44 g/mol
LogP7.01
Rot. Bonds3

About tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 155235172) has the molecular formula C26H29BrFN3O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
PubChem CID155235172
Molecular FormulaC26H29BrFN3O2
Molecular Weight514.44 g/mol
Exact Mass513.14
IUPAC Nametert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc(-c2ccnc(Br)c2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C26H29BrFN3O2/c1-16-15-31(25(32)33-26(2,3)4)12-10-20(16)22-14-21(18-9-11-29-23(27)13-18)24(30-22)17-5-7-19(28)8-6-17/h5-9,11,13-14,16,20,30H,10,12,15H2,1-4H3/t16-,20-/m0/s1
InChIKeyRYLQAFZCABKEGQ-JXFKEZNVSA-N
XLogP7.01
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 ≤ 57.01
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 (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate (CID 155235172) is tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc(-c2ccnc(Br)c2)c(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is RYLQAFZCABKEGQ-JXFKEZNVSA-N. The full InChI is InChI=1S/C26H29BrFN3O2/c1-16-15-31(25(32)33-26(2,3)4)12-10-20(16)22-14-21(18-9-11-29-23(27)13-18)24(30-22)17-5-7-19(28)8-6-17/h5-9,11,13-14,16,20,30H,10,12,15H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 514.44 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155235172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).