5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine

C18H17Cl3N4O — CID 118878775

IUPAC5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cc(Cl)cc(CO[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C18H17Cl3N4O/c19-12-6-11(7-13(20)8-12)10-26-14-2-1-5-25(9-14)18-22-15-3-4-16(21)23-17(15)24-18/h3-4,6-8,14H,1-2,5,9-10H2,(H,22,23,24)/t14-/m0/s1
InChIKeyJVZDYTJKROHRGC-AWEZNQCLSA-N
MW411.72 g/mol
LogP5.10
Rot. Bonds4

About 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine

5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 118878775) has the molecular formula C18H17Cl3N4O and a molecular weight of 411.72 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine
PubChem CID118878775
Molecular FormulaC18H17Cl3N4O
Molecular Weight411.72 g/mol
Exact Mass410.05
IUPAC Name5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cc(Cl)cc(CO[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C18H17Cl3N4O/c19-12-6-11(7-13(20)8-12)10-26-14-2-1-5-25(9-14)18-22-15-3-4-16(21)23-17(15)24-18/h3-4,6-8,14H,1-2,5,9-10H2,(H,22,23,24)/t14-/m0/s1
InChIKeyJVZDYTJKROHRGC-AWEZNQCLSA-N
XLogP5.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine (CID 118878775) is 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine is Clc1cc(Cl)cc(CO[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1.
What is the InChIKey of 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is JVZDYTJKROHRGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17Cl3N4O/c19-12-6-11(7-13(20)8-12)10-26-14-2-1-5-25(9-14)18-22-15-3-4-16(21)23-17(15)24-18/h3-4,6-8,14H,1-2,5,9-10H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine?
5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 411.72 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 118878775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).