tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C24H25BrF2N6O5 — CID 170720000

IUPACtert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3cnc(NC(=O)c4cccc(Br)n4)c(OC(F)F)c3)no2)C1
InChIInChI=1S/C24H25BrF2N6O5/c1-24(2,3)37-23(35)33-9-5-6-13(12-33)21-31-18(32-38-21)14-10-16(36-22(26)27)19(28-11-14)30-20(34)15-7-4-8-17(25)29-15/h4,7-8,10-11,13,22H,5-6,9,12H2,1-3H3,(H,28,30,34)/t13-/m0/s1
InChIKeyNSZWIUUNZQAINL-ZDUSSCGKSA-N
MW595.40 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 170720000) has the molecular formula C24H25BrF2N6O5 and a molecular weight of 595.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID170720000
Molecular FormulaC24H25BrF2N6O5
Molecular Weight595.40 g/mol
Exact Mass594.10
IUPAC Nametert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3cnc(NC(=O)c4cccc(Br)n4)c(OC(F)F)c3)no2)C1
InChIInChI=1S/C24H25BrF2N6O5/c1-24(2,3)37-23(35)33-9-5-6-13(12-33)21-31-18(32-38-21)14-10-16(36-22(26)27)19(28-11-14)30-20(34)15-7-4-8-17(25)29-15/h4,7-8,10-11,13,22H,5-6,9,12H2,1-3H3,(H,28,30,34)/t13-/m0/s1
InChIKeyNSZWIUUNZQAINL-ZDUSSCGKSA-N
XLogP5.26
TPSA132.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate 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 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl 3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618105
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate
CID 175357236
tert-butyl (3R)-3-[3-(6-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154661075
tert-butyl (3S)-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 168974665
tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
CID 154660843
tert-butyl 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 75481436
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
(3R)-N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 95283267
(3-fluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226227

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 170720000) is tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3cnc(NC(=O)c4cccc(Br)n4)c(OC(F)F)c3)no2)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is NSZWIUUNZQAINL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25BrF2N6O5/c1-24(2,3)37-23(35)33-9-5-6-13(12-33)21-31-18(32-38-21)14-10-16(36-22(26)27)19(28-11-14)30-20(34)15-7-4-8-17(25)29-15/h4,7-8,10-11,13,22H,5-6,9,12H2,1-3H3,(H,28,30,34)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 595.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[6-[(6-bromopyridine-2-carbonyl)amino]-5-(difluoromethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170720000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).