(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C17H11F3N6O2 — CID 118267930

IUPAC(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncc(-c3ccc(OCC(F)(F)F)nc3)nc12)C(N)=O
InChIInChI=1S/C17H11F3N6O2/c18-17(19,20)8-28-13-2-1-9(5-23-13)12-7-25-16-14(26-12)11(6-24-16)3-10(4-21)15(22)27/h1-3,5-7H,8H2,(H2,22,27)(H,24,25)/b10-3+
InChIKeyKYVJLKMTZQLYHW-XCVCLJGOSA-N
MW388.31 g/mol
LogP2.35
Rot. Bonds5

About (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267930) has the molecular formula C17H11F3N6O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267930
Molecular FormulaC17H11F3N6O2
Molecular Weight388.31 g/mol
Exact Mass388.09
IUPAC Name(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncc(-c3ccc(OCC(F)(F)F)nc3)nc12)C(N)=O
InChIInChI=1S/C17H11F3N6O2/c18-17(19,20)8-28-13-2-1-9(5-23-13)12-7-25-16-14(26-12)11(6-24-16)3-10(4-21)15(22)27/h1-3,5-7H,8H2,(H2,22,27)(H,24,25)/b10-3+
InChIKeyKYVJLKMTZQLYHW-XCVCLJGOSA-N
XLogP2.35
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267648
(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264275
(E)-2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 75407846
2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 71997113
(E)-3-[2-[6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118268014
tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 122697128
(E)-2-cyano-4-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
CID 118267938
(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267650
(E)-3-[2-(4-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 123582062
(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267806
(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267793

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267930) is (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is N#C/C(=C\c1c[nH]c2ncc(-c3ccc(OCC(F)(F)F)nc3)nc12)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is KYVJLKMTZQLYHW-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H11F3N6O2/c18-17(19,20)8-28-13-2-1-9(5-23-13)12-7-25-16-14(26-12)11(6-24-16)3-10(4-21)15(22)27/h1-3,5-7H,8H2,(H2,22,27)(H,24,25)/b10-3+.
What are the key properties of (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 388.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).