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

C25H27BrFN3O2 — CID 155235285

IUPACtert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C25H27BrFN3O2/c1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17/h4-8,11,14-16,29H,9-10,12-13H2,1-3H3
InChIKeySYIPRZGODBIOFJ-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.76
Rot. Bonds3

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

tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 155235285) has the molecular formula C25H27BrFN3O2 and a molecular weight of 500.41 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID155235285
Molecular FormulaC25H27BrFN3O2
Molecular Weight500.41 g/mol
Exact Mass499.13
IUPAC Nametert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C25H27BrFN3O2/c1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17/h4-8,11,14-16,29H,9-10,12-13H2,1-3H3
InChIKeySYIPRZGODBIOFJ-UHFFFAOYSA-N
XLogP6.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.76
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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 155235285) is tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is SYIPRZGODBIOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O2/c1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17/h4-8,11,14-16,29H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 500.41 g/mol, XLogP of 6.76, 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]piperidine-1-carboxylate is sourced from PubChem (CID 155235285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).