[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride

C18H16Cl2FN3OS — CID 129079156

IUPAC[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
SMILESCl.NCc1cc(-c2ccnc(F)c2)cc(Cl)c1Sc1ncccc1CO
InChIInChI=1S/C18H15ClFN3OS.ClH/c19-15-7-13(11-3-5-22-16(20)8-11)6-14(9-21)17(15)25-18-12(10-24)2-1-4-23-18;/h1-8,24H,9-10,21H2;1H
InChIKeyJRVYAPOLRZYIBM-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.46
Rot. Bonds5

About [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride

[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride (PubChem CID 129079156) has the molecular formula C18H16Cl2FN3OS and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
PubChem CID129079156
Molecular FormulaC18H16Cl2FN3OS
Molecular Weight412.32 g/mol
Exact Mass411.04
IUPAC Name[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
SMILESCl.NCc1cc(-c2ccnc(F)c2)cc(Cl)c1Sc1ncccc1CO
InChIInChI=1S/C18H15ClFN3OS.ClH/c19-15-7-13(11-3-5-22-16(20)8-11)6-14(9-21)17(15)25-18-12(10-24)2-1-4-23-18;/h1-8,24H,9-10,21H2;1H
InChIKeyJRVYAPOLRZYIBM-UHFFFAOYSA-N
XLogP4.46
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129079099
[2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129079454
[2-[2-(aminomethyl)-6-chloro-4-imidazol-1-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129078923
[2-[2-(aminomethyl)-6-chloro-3-phenylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079624
[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate
CID 175543505
[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079381
[2-[2-(aminomethyl)-6-chloro-3-pyridin-4-ylphenyl]sulfanyl-3-pyridinyl]methanol
CID 129078938
[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129078853
[2-[2-(aminomethyl)-6-chloro-3-pyridin-3-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 130298348
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 129079038
[2-(2-fluoro-4-pyridinyl)phenyl]methanamine
CID 71114270
[2-[2-(aminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079067

Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
The IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride (CID 129079156) is [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride.
What is the SMILES notation for [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
The canonical SMILES for [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride is Cl.NCc1cc(-c2ccnc(F)c2)cc(Cl)c1Sc1ncccc1CO.
What is the InChIKey of [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
The InChIKey is JRVYAPOLRZYIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3OS.ClH/c19-15-7-13(11-3-5-22-16(20)8-11)6-14(9-21)17(15)25-18-12(10-24)2-1-4-23-18;/h1-8,24H,9-10,21H2;1H.
What are the key properties of [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride has a molecular weight of 412.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 129079156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).