[(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

C25H19F6N3O4 — CID 162430004

IUPAC[(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
SMILESCCOC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C25H19F6N3O4/c1-3-37-22(35)14(2)38-23(36)16(11-32)9-17-13-34(21-20(17)5-4-6-33-21)12-15-7-18(24(26,27)28)10-19(8-15)25(29,30)31/h4-10,13-14H,3,12H2,1-2H3/b16-9+/t14-/m0/s1
InChIKeyIMFCZJJHPMUHLE-FSEGOYHTSA-N
MW539.43 g/mol
LogP5.52
Rot. Bonds7

About [(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

[(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 (PubChem CID 162430004) has the molecular formula C25H19F6N3O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162430004
Molecular FormulaC25H19F6N3O4
Molecular Weight539.43 g/mol
Exact Mass539.13
IUPAC Name[(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
SMILESCCOC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C25H19F6N3O4/c1-3-37-22(35)14(2)38-23(36)16(11-32)9-17-13-34(21-20(17)5-4-6-33-21)12-15-7-18(24(26,27)28)10-19(8-15)25(29,30)31/h4-10,13-14H,3,12H2,1-2H3/b16-9+/t14-/m0/s1
InChIKeyIMFCZJJHPMUHLE-FSEGOYHTSA-N
XLogP5.52
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 177208001
(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
CID 171833814
tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
CID 153493865
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
(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-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
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
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-fluoroindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374852
(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate
CID 163716942

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc12.
What is the InChIKey of [(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?
The InChIKey is IMFCZJJHPMUHLE-FSEGOYHTSA-N. The full InChI is InChI=1S/C25H19F6N3O4/c1-3-37-22(35)14(2)38-23(36)16(11-32)9-17-13-34(21-20(17)5-4-6-33-21)12-15-7-18(24(26,27)28)10-19(8-15)25(29,30)31/h4-10,13-14H,3,12H2,1-2H3/b16-9+/t14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 539.43 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162430004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).