tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate

C22H25ClFN3O3 — CID 58284547

IUPACtert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Cc2cc(-c3cccc(F)n3)c(Cl)cn2)C1
InChIInChI=1S/C22H25ClFN3O3/c1-22(2,3)30-21(29)27-9-5-6-14(13-27)19(28)11-15-10-16(17(23)12-25-15)18-7-4-8-20(24)26-18/h4,7-8,10,12,14H,5-6,9,11,13H2,1-3H3/t14-/m1/s1
InChIKeyPUAWFRRLXWDOMR-CQSZACIVSA-N
MW433.91 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate (PubChem CID 58284547) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
PubChem CID58284547
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Nametert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Cc2cc(-c3cccc(F)n3)c(Cl)cn2)C1
InChIInChI=1S/C22H25ClFN3O3/c1-22(2,3)30-21(29)27-9-5-6-14(13-27)19(28)11-15-10-16(17(23)12-25-15)18-7-4-8-20(24)26-18/h4,7-8,10,12,14H,5-6,9,11,13H2,1-3H3/t14-/m1/s1
InChIKeyPUAWFRRLXWDOMR-CQSZACIVSA-N
XLogP4.69
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazino]-1-ethanone
CID 3302336
(4-chlorophenyl){1-[(2E)-3-pyridin-2-ylprop-2-enoyl]piperidin-3-yl}methanone
CID 16189165
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669167
Tert-butyl 4-(4-chloropyridin-2-yl)piperidine-1-carboxylate
CID 67234703
1-{4-[(4-Chloro-phenyl)-pyridin-2-yl-methylene]-piperidin-1-yl}-2-pyridin-4-yl-ethanone
CID 44353931
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(1-methyl-2-oxopiperidin-4-yl)-3-oxopropanenitrile
CID 47029323
1-[4-[(5-Chloro-2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 100674282
tert-butyl N-[3,5-dichloro-4-[5-[(2,6-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-N-(pyridin-2-ylmethyl)carbamate
CID 10289858
4-[[3-[2-(3-Chlorophenyl)ethyl]-2-pyridinyl]carbonyl]-1-piperidinecarboxylic acid
CID 19846461
1-[4-(5-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-fluorophenyl)ethanone
CID 25056926
Tert-butyl 4-(3-chloro-5-ethenyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
CID 57770468
Tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 58138750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate (CID 58284547) is tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Cc2cc(-c3cccc(F)n3)c(Cl)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The InChIKey is PUAWFRRLXWDOMR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-22(2,3)30-21(29)27-9-5-6-14(13-27)19(28)11-15-10-16(17(23)12-25-15)18-7-4-8-20(24)26-18/h4,7-8,10,12,14H,5-6,9,11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate has a molecular weight of 433.91 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58284547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).