tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate

C25H27BrFN3O2 — CID 155715274

IUPACtert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3Br)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C25H27BrFN3O2/c1-25(2,3)32-24(31)30-12-9-16(10-13-30)22-14-20(19-8-11-28-15-21(19)26)23(29-22)17-4-6-18(27)7-5-17/h4-8,11,14-16,29H,9-10,12-13H2,1-3H3
InChIKeyGCDTWOBPDHHJHJ-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.76
Rot. Bonds3

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

tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 155715274) has the molecular formula C25H27BrFN3O2 and a molecular weight of 500.41 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID155715274
Molecular FormulaC25H27BrFN3O2
Molecular Weight500.41 g/mol
Exact Mass499.13
IUPAC Nametert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3Br)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C25H27BrFN3O2/c1-25(2,3)32-24(31)30-12-9-16(10-13-30)22-14-20(19-8-11-28-15-21(19)26)23(29-22)17-4-6-18(27)7-5-17/h4-8,11,14-16,29H,9-10,12-13H2,1-3H3
InChIKeyGCDTWOBPDHHJHJ-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

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Related Compounds

tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 132820170
tert-butyl 4-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413515
[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]-morpholin-2-ylmethanone
CID 22958985
tert-butyl 4-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 146167371
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 164979886
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
CID 175068445
tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 137255720
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90419632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 155715274) is tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3Br)c(-c3ccc(F)cc3)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is GCDTWOBPDHHJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O2/c1-25(2,3)32-24(31)30-12-9-16(10-13-30)22-14-20(19-8-11-28-15-21(19)26)23(29-22)17-4-6-18(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-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-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-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155715274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).