(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C19H17F3N4O — CID 118267806

IUPAC(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O/c1-10(2)13-5-3-11(7-14(13)19(20,21)22)15-9-25-18-17(26-15)12(8-24-18)4-6-16(23)27/h3-10H,1-2H3,(H2,23,27)(H,24,25)/b6-4+
InChIKeyKQJQBHUSHKRLRV-GQCTYLIASA-N
MW374.37 g/mol
LogP4.27
Rot. Bonds4

About (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267806) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267806
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O/c1-10(2)13-5-3-11(7-14(13)19(20,21)22)15-9-25-18-17(26-15)12(8-24-18)4-6-16(23)27/h3-10H,1-2H3,(H2,23,27)(H,24,25)/b6-4+
InChIKeyKQJQBHUSHKRLRV-GQCTYLIASA-N
XLogP4.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267527
(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267669
(E)-3-[2-(4-fluoro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705548
(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267791
(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267793
(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267521
(E)-3-[5-[4-[(1R)-1-hydroxyethyl]-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267552
(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705547
(E)-3-[2-(4-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
(E)-3-[2-(3-acetylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118264175
(E)-3-[2-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267445
(E)-3-[2-[6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118268014

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267806) is (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(C)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is KQJQBHUSHKRLRV-GQCTYLIASA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-10(2)13-5-3-11(7-14(13)19(20,21)22)15-9-25-18-17(26-15)12(8-24-18)4-6-16(23)27/h3-10H,1-2H3,(H2,23,27)(H,24,25)/b6-4+.
What are the key properties of (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 374.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).