1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile

C21H16F3N5O3S — CID 165147730

IUPAC1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c(N2Cc3ncc(C(F)(F)F)cc3C2=O)nc2cc(C3(C#N)CC3)ccn12
InChIInChI=1S/C21H16F3N5O3S/c1-2-33(31,32)19-17(27-16-8-12(3-6-28(16)19)20(11-25)4-5-20)29-10-15-14(18(29)30)7-13(9-26-15)21(22,23)24/h3,6-9H,2,4-5,10H2,1H3
InChIKeyZKVLFNYIVXFALA-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.26
Rot. Bonds4

About 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile

1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile (PubChem CID 165147730) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
PubChem CID165147730
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c(N2Cc3ncc(C(F)(F)F)cc3C2=O)nc2cc(C3(C#N)CC3)ccn12
InChIInChI=1S/C21H16F3N5O3S/c1-2-33(31,32)19-17(27-16-8-12(3-6-28(16)19)20(11-25)4-5-20)29-10-15-14(18(29)30)7-13(9-26-15)21(22,23)24/h3,6-9H,2,4-5,10H2,1H3
InChIKeyZKVLFNYIVXFALA-UHFFFAOYSA-N
XLogP3.26
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(7-cyclopropyl-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 165147724
6-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167424686
carbon dioxide;1-(2-ethyl-3-ethylsulfonylimidazo[1,2-a]pyridin-7-yl)cyclopropane-1-carbonitrile
CID 159417840
1-[2-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonylimidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 139494467
6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 169208947
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
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
CID 165147732
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 167424693
1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
CID 154691055
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
CID 154691455
1-(6-amino-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 162100523
1-(5-ethylsulfonyl-6-hydrazinyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 156641596

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile (CID 165147730) is 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1c(N2Cc3ncc(C(F)(F)F)cc3C2=O)nc2cc(C3(C#N)CC3)ccn12.
What is the InChIKey of 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile?
The InChIKey is ZKVLFNYIVXFALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-2-33(31,32)19-17(27-16-8-12(3-6-28(16)19)20(11-25)4-5-20)29-10-15-14(18(29)30)7-13(9-26-15)21(22,23)24/h3,6-9H,2,4-5,10H2,1H3.
What are the key properties of 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile?
1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile has a molecular weight of 475.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 165147730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).