4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid

C12H14ClFIN3O2 — CID 87133359

IUPAC4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CNc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C12H14ClFIN3O2/c13-10-5-9(8(15)6-16-10)17-7-12(14)1-3-18(4-2-12)11(19)20/h5-6H,1-4,7H2,(H,16,17)(H,19,20)
InChIKeyBHIQULPQDPXXLN-UHFFFAOYSA-N
MW413.62 g/mol
LogP3.23
Rot. Bonds3

About 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid

4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 87133359) has the molecular formula C12H14ClFIN3O2 and a molecular weight of 413.62 g/mol. Its IUPAC name is 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID87133359
Molecular FormulaC12H14ClFIN3O2
Molecular Weight413.62 g/mol
Exact Mass412.98
IUPAC Name4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CNc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C12H14ClFIN3O2/c13-10-5-9(8(15)6-16-10)17-7-12(14)1-3-18(4-2-12)11(19)20/h5-6H,1-4,7H2,(H,16,17)(H,19,20)
InChIKeyBHIQULPQDPXXLN-UHFFFAOYSA-N
XLogP3.23
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid with MolForge

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Related Compounds

[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol
CID 172626660
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 167427072
[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
CID 167425709
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
6-chloro-4-(propylamino)pyridine-3-carboxylic acid
CID 115028932
4-(aminomethyl)-4-(6-chloro-2-pyridinyl)piperidine-1-carboxylic acid
CID 87152500
(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625536
4-[[(6-chloropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
CID 87133565
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
4-(5-fluoro-4-iodopyrazol-1-yl)piperidine-1-carboxylic acid
CID 166745303
4-[(2-chloro-5-iodo-4-pyridinyl)amino]cyclohexan-1-ol
CID 167426088

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid (CID 87133359) is 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid is O=C(O)N1CCC(F)(CNc2cc(Cl)ncc2I)CC1.
What is the InChIKey of 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is BHIQULPQDPXXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFIN3O2/c13-10-5-9(8(15)6-16-10)17-7-12(14)1-3-18(4-2-12)11(19)20/h5-6H,1-4,7H2,(H,16,17)(H,19,20).
What are the key properties of 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid?
4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 413.62 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 87133359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).