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

C18H17Cl3N4 — CID 159171730

IUPAC5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cc(Cl)cc(CC[C@H]2CCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C18H17Cl3N4/c19-13-7-12(8-14(20)9-13)2-1-11-5-6-25(10-11)18-22-15-3-4-16(21)23-17(15)24-18/h3-4,7-9,11H,1-2,5-6,10H2,(H,22,23,24)/t11-/m0/s1
InChIKeyKLTSJYQTRFWDLE-NSHDSACASA-N
MW395.72 g/mol
LogP5.38
Rot. Bonds4

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

5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 159171730) has the molecular formula C18H17Cl3N4 and a molecular weight of 395.72 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine
PubChem CID159171730
Molecular FormulaC18H17Cl3N4
Molecular Weight395.72 g/mol
Exact Mass394.05
IUPAC Name5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cc(Cl)cc(CC[C@H]2CCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C18H17Cl3N4/c19-13-7-12(8-14(20)9-13)2-1-11-5-6-25(10-11)18-22-15-3-4-16(21)23-17(15)24-18/h3-4,7-9,11H,1-2,5-6,10H2,(H,22,23,24)/t11-/m0/s1
InChIKeyKLTSJYQTRFWDLE-NSHDSACASA-N
XLogP5.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine (CID 159171730) is 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine is Clc1cc(Cl)cc(CC[C@H]2CCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1.
What is the InChIKey of 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is KLTSJYQTRFWDLE-NSHDSACASA-N. The full InChI is InChI=1S/C18H17Cl3N4/c19-13-7-12(8-14(20)9-13)2-1-11-5-6-25(10-11)18-22-15-3-4-16(21)23-17(15)24-18/h3-4,7-9,11H,1-2,5-6,10H2,(H,22,23,24)/t11-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine?
5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 395.72 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-3-[2-(3,5-dichlorophenyl)ethyl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 159171730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).