2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine

C24H21F3N4O4S2 — CID 167506667

IUPAC2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)cnc2n1C
InChIInChI=1S/C24H21F3N4O4S2/c1-3-36(32,33)20-10-17(16-8-6-15(7-9-16)14-4-5-14)12-28-21(20)23-30-19-11-18(13-29-22(19)31(23)2)37(34,35)24(25,26)27/h6-14H,3-5H2,1-2H3
InChIKeyXFDNVLOMTPLBJI-UHFFFAOYSA-N
MW550.58 g/mol
LogP4.66
Rot. Bonds6

About 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine (PubChem CID 167506667) has the molecular formula C24H21F3N4O4S2 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine
PubChem CID167506667
Molecular FormulaC24H21F3N4O4S2
Molecular Weight550.58 g/mol
Exact Mass550.10
IUPAC Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)cnc2n1C
InChIInChI=1S/C24H21F3N4O4S2/c1-3-36(32,33)20-10-17(16-8-6-15(7-9-16)14-4-5-14)12-28-21(20)23-30-19-11-18(13-29-22(19)31(23)2)37(34,35)24(25,26)27/h6-14H,3-5H2,1-2H3
InChIKeyXFDNVLOMTPLBJI-UHFFFAOYSA-N
XLogP4.66
TPSA111.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine (CID 167506667) is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine?
The InChIKey is XFDNVLOMTPLBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S2/c1-3-36(32,33)20-10-17(16-8-6-15(7-9-16)14-4-5-14)12-28-21(20)23-30-19-11-18(13-29-22(19)31(23)2)37(34,35)24(25,26)27/h6-14H,3-5H2,1-2H3.
What are the key properties of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine?
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine has a molecular weight of 550.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 167506667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).