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

C16H13ClF2N4O3S — CID 137442069

IUPAC2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C16H13ClF2N4O3S/c1-25-12-4-8(2-3-11(12)26-15(18)19)21-14(24)7-27-16-22-9-5-13(17)20-6-10(9)23-16/h2-6,15H,7H2,1H3,(H,21,24)(H,22,23)
InChIKeyQRENXKKUNQCENB-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.95
Rot. Bonds7

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

2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide (PubChem CID 137442069) has the molecular formula C16H13ClF2N4O3S and a molecular weight of 414.82 g/mol. Its IUPAC name is 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
PubChem CID137442069
Molecular FormulaC16H13ClF2N4O3S
Molecular Weight414.82 g/mol
Exact Mass414.04
IUPAC Name2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C16H13ClF2N4O3S/c1-25-12-4-8(2-3-11(12)26-15(18)19)21-14(24)7-27-16-22-9-5-13(17)20-6-10(9)23-16/h2-6,15H,7H2,1H3,(H,21,24)(H,22,23)
InChIKeyQRENXKKUNQCENB-UHFFFAOYSA-N
XLogP3.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.95
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-(difluoromethoxy)-3-methoxyphenyl]acetamide?
The IUPAC name of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide (CID 137442069) is 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
The canonical SMILES for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide is COc1cc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)ccc1OC(F)F.
What is the InChIKey of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
The InChIKey is QRENXKKUNQCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O3S/c1-25-12-4-8(2-3-11(12)26-15(18)19)21-14(24)7-27-16-22-9-5-13(17)20-6-10(9)23-16/h2-6,15H,7H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide has a molecular weight of 414.82 g/mol, XLogP of 3.95, 7 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-(difluoromethoxy)-3-methoxyphenyl]acetamide is sourced from PubChem (CID 137442069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).