2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C17H16F3N5O2S — CID 168917633

IUPAC2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESC=Cc1nc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(S(=O)(=O)CC)n1C=C
InChIInChI=1S/C17H16F3N5O2S/c1-5-12-23-13(16(25(12)6-2)28(26,27)7-3)15-22-11-8-10(17(18,19)20)9-21-14(11)24(15)4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyRQSQMXINWJWOER-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.39
Rot. Bonds5

About 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 168917633) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID168917633
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESC=Cc1nc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(S(=O)(=O)CC)n1C=C
InChIInChI=1S/C17H16F3N5O2S/c1-5-12-23-13(16(25(12)6-2)28(26,27)7-3)15-22-11-8-10(17(18,19)20)9-21-14(11)24(15)4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyRQSQMXINWJWOER-UHFFFAOYSA-N
XLogP3.39
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-8-amine
CID 142305723
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129140353
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
CID 172922026
4-ethylsulfonyl-7-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691043
2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 129140360
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
2-(5-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridine
CID 118581455
2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 146541035

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 168917633) is 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is C=Cc1nc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(S(=O)(=O)CC)n1C=C.
What is the InChIKey of 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is RQSQMXINWJWOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-5-12-23-13(16(25(12)6-2)28(26,27)7-3)15-22-11-8-10(17(18,19)20)9-21-14(11)24(15)4/h5-6,8-9H,1-2,7H2,3-4H3.
What are the key properties of 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 411.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 168917633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).