2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide

C16H12ClF3N4O3S — CID 137442120

IUPAC2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)cc1OC(F)(F)F
InChIInChI=1S/C16H12ClF3N4O3S/c1-26-11-3-2-8(4-12(11)27-16(18,19)20)22-14(25)7-28-15-23-9-5-13(17)21-6-10(9)24-15/h2-6H,7H2,1H3,(H,22,25)(H,23,24)
InChIKeyZWTQPZNKUASSKA-UHFFFAOYSA-N
MW432.81 g/mol
LogP4.25
Rot. Bonds6

About 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide

2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 137442120) has the molecular formula C16H12ClF3N4O3S and a molecular weight of 432.81 g/mol. Its IUPAC name is 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide
PubChem CID137442120
Molecular FormulaC16H12ClF3N4O3S
Molecular Weight432.81 g/mol
Exact Mass432.03
IUPAC Name2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)cc1OC(F)(F)F
InChIInChI=1S/C16H12ClF3N4O3S/c1-26-11-3-2-8(4-12(11)27-16(18,19)20)22-14(25)7-28-15-23-9-5-13(17)21-6-10(9)24-15/h2-6H,7H2,1H3,(H,22,25)(H,23,24)
InChIKeyZWTQPZNKUASSKA-UHFFFAOYSA-N
XLogP4.25
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.81
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide (CID 137442120) is 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide is COc1ccc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)cc1OC(F)(F)F.
What is the InChIKey of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is ZWTQPZNKUASSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O3S/c1-26-11-3-2-8(4-12(11)27-16(18,19)20)22-14(25)7-28-15-23-9-5-13(17)21-6-10(9)24-15/h2-6H,7H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide?
2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 432.81 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 137442120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).