2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine

C26H27F3N6O3S — CID 11238336

IUPAC2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)cc3[nH]2)c1
InChIInChI=1S/C26H27F3N6O3S/c1-34-9-11-35(12-10-34)39(36,37)23-5-3-17(13-21(23)26(27,28)29)18-14-22-25(31-16-18)33-24(32-22)6-4-19-15-20(38-2)7-8-30-19/h3,5,7-8,13-16H,4,6,9-12H2,1-2H3,(H,31,32,33)
InChIKeyIIWHSJWNULMGNK-UHFFFAOYSA-N
MW560.60 g/mol
LogP3.77
Rot. Bonds7

About 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine

2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 11238336) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID11238336
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)cc3[nH]2)c1
InChIInChI=1S/C26H27F3N6O3S/c1-34-9-11-35(12-10-34)39(36,37)23-5-3-17(13-21(23)26(27,28)29)18-14-22-25(31-16-18)33-24(32-22)6-4-19-15-20(38-2)7-8-30-19/h3,5,7-8,13-16H,4,6,9-12H2,1-2H3,(H,31,32,33)
InChIKeyIIWHSJWNULMGNK-UHFFFAOYSA-N
XLogP3.77
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine (CID 11238336) is 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine is COc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)cc3[nH]2)c1.
What is the InChIKey of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is IIWHSJWNULMGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-34-9-11-35(12-10-34)39(36,37)23-5-3-17(13-21(23)26(27,28)29)18-14-22-25(31-16-18)33-24(32-22)6-4-19-15-20(38-2)7-8-30-19/h3,5,7-8,13-16H,4,6,9-12H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 560.60 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 11238336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).