2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium

C26H26F3N4O2S+ — CID 142460988

IUPAC2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium
SMILESCCSc1cc(OC2CC(OCc3ccccc3)C2)cnc1-c1[nH]c2cc(C(F)(F)F)ncc2[n+]1C
InChIInChI=1S/C26H25F3N4O2S/c1-3-36-22-11-19(35-18-9-17(10-18)34-15-16-7-5-4-6-8-16)13-31-24(22)25-32-20-12-23(26(27,28)29)30-14-21(20)33(25)2/h4-8,11-14,17-18H,3,9-10,15H2,1-2H3/p+1
InChIKeyUJRAARGGRZAZRP-UHFFFAOYSA-O
MW515.58 g/mol
LogP5.71
Rot. Bonds8

About 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium

2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium (PubChem CID 142460988) has the molecular formula C26H26F3N4O2S+ and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium
PubChem CID142460988
Molecular FormulaC26H26F3N4O2S+
Molecular Weight515.58 g/mol
Exact Mass515.17
IUPAC Name2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium
SMILESCCSc1cc(OC2CC(OCc3ccccc3)C2)cnc1-c1[nH]c2cc(C(F)(F)F)ncc2[n+]1C
InChIInChI=1S/C26H25F3N4O2S/c1-3-36-22-11-19(35-18-9-17(10-18)34-15-16-7-5-4-6-8-16)13-31-24(22)25-32-20-12-23(26(27,28)29)30-14-21(20)33(25)2/h4-8,11-14,17-18H,3,9-10,15H2,1-2H3/p+1
InChIKeyUJRAARGGRZAZRP-UHFFFAOYSA-O
XLogP5.71
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-(2-phenylethoxy)-1H-imidazo[4,5-b]pyridine
CID 10172593
2-(phenoxymethyl)-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025793
N-(3-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145971349
N-(5-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145972599
2-[(4-fluorophenoxy)methyl]-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 155540446
(2S)-4-[2-[3-(difluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-pyridin-2-ylmorpholine
CID 89857094
2-[4-methoxy-2-(2-phenylsulfanylethoxy)phenyl]-3H-imidazo[4,5-c]pyridine
CID 13450831
2-[4-(Methylsulfanyl)-2-propoxyphenyl]-3H-imidazo[4,5-c]pyridine
CID 13450837
2-[2-[2-(benzenesulfinyl)ethoxy]-4-methoxyphenyl]-3H-imidazo[4,5-c]pyridine
CID 13450848
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]pyridin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 118889289
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxypyridin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 118889291
US10059713, Example 162
CID 129187085

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium?
The IUPAC name of 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium (CID 142460988) is 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium?
The canonical SMILES for 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium is CCSc1cc(OC2CC(OCc3ccccc3)C2)cnc1-c1[nH]c2cc(C(F)(F)F)ncc2[n+]1C.
What is the InChIKey of 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium?
The InChIKey is UJRAARGGRZAZRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25F3N4O2S/c1-3-36-22-11-19(35-18-9-17(10-18)34-15-16-7-5-4-6-8-16)13-31-24(22)25-32-20-12-23(26(27,28)29)30-14-21(20)33(25)2/h4-8,11-14,17-18H,3,9-10,15H2,1-2H3/p+1.
What are the key properties of 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium?
2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium has a molecular weight of 515.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium is sourced from PubChem (CID 142460988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).