(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile

C21H16F3N3O2 — CID 171833814

IUPAC(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
SMILESCOc1c(Cn2cc(/C=C(\C#N)C(C)=O)c3cccnc32)cccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c1-13(28)15(10-25)9-16-12-27(20-17(16)6-4-8-26-20)11-14-5-3-7-18(19(14)29-2)21(22,23)24/h3-9,12H,11H2,1-2H3/b15-9+
InChIKeyNVSNZGSAIKOBTR-OQLLNIDSSA-N
MW399.37 g/mol
LogP4.61
Rot. Bonds5

About (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile

(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile (PubChem CID 171833814) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
PubChem CID171833814
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
SMILESCOc1c(Cn2cc(/C=C(\C#N)C(C)=O)c3cccnc32)cccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c1-13(28)15(10-25)9-16-12-27(20-17(16)6-4-8-26-20)11-14-5-3-7-18(19(14)29-2)21(22,23)24/h3-9,12H,11H2,1-2H3/b15-9+
InChIKeyNVSNZGSAIKOBTR-OQLLNIDSSA-N
XLogP4.61
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429962
methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429988
(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 174357369
(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 168970717
[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162430004
methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate
CID 163551828
2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415845
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
CID 126393726
3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415245
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
1-[5-(trifluoromethyl)naphthalen-1-yl]propan-2-one
CID 69366475

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile (CID 171833814) is (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile is COc1c(Cn2cc(/C=C(\C#N)C(C)=O)c3cccnc32)cccc1C(F)(F)F.
What is the InChIKey of (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile?
The InChIKey is NVSNZGSAIKOBTR-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-13(28)15(10-25)9-16-12-27(20-17(16)6-4-8-26-20)11-14-5-3-7-18(19(14)29-2)21(22,23)24/h3-9,12H,11H2,1-2H3/b15-9+.
What are the key properties of (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile?
(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile has a molecular weight of 399.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 171833814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).