1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile

C23H18F3N5O2S — CID 154691055

IUPAC1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(C3(C#N)CC3)ccc12
InChIInChI=1S/C23H18F3N5O2S/c1-3-34(32,33)19-16-5-4-14(22(12-27)6-7-22)8-13(16)10-28-18(19)21-30-17-9-15(23(24,25)26)11-29-20(17)31(21)2/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyWJWZTUQLIIDVRC-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile

1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile (PubChem CID 154691055) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
PubChem CID154691055
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(C3(C#N)CC3)ccc12
InChIInChI=1S/C23H18F3N5O2S/c1-3-34(32,33)19-16-5-4-14(22(12-27)6-7-22)8-13(16)10-28-18(19)21-30-17-9-15(23(24,25)26)11-29-20(17)31(21)2/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyWJWZTUQLIIDVRC-UHFFFAOYSA-N
XLogP4.55
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethylsulfonyl-7-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691043
1-[4-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]phenyl]cyclopropane-1-carbonitrile
CID 146290140
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
CID 154691003
1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
CID 167506917
1-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
1-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 138533755
methyl 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 122462272
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
CID 172922026
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile (CID 154691055) is 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(C3(C#N)CC3)ccc12.
What is the InChIKey of 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
The InChIKey is WJWZTUQLIIDVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-3-34(32,33)19-16-5-4-14(22(12-27)6-7-22)8-13(16)10-28-18(19)21-30-17-9-15(23(24,25)26)11-29-20(17)31(21)2/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile has a molecular weight of 485.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 154691055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).