(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C19H18F3N5O — CID 118267791

IUPAC(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H18F3N5O/c1-10(2)5-13-6-12(7-15(26-13)19(20,21)22)14-9-25-18-17(27-14)11(8-24-18)3-4-16(23)28/h3-4,6-10H,5H2,1-2H3,(H2,23,28)(H,24,25)/b4-3+
InChIKeyPNIUKBZOBAIKIW-ONEGZZNKSA-N
MW389.38 g/mol
LogP3.74
Rot. Bonds5

About (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267791) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267791
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H18F3N5O/c1-10(2)5-13-6-12(7-15(26-13)19(20,21)22)14-9-25-18-17(27-14)11(8-24-18)3-4-16(23)28/h3-4,6-10H,5H2,1-2H3,(H2,23,28)(H,24,25)/b4-3+
InChIKeyPNIUKBZOBAIKIW-ONEGZZNKSA-N
XLogP3.74
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267319
(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
(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-(4-fluoro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705548
(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122697222
(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-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267527
(E)-3-[2-(6-ethoxy-5-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705550
(E)-3-[2-(2-ethoxy-6-methyl-4-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705521
(E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267321

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267791) is (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(C)Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is PNIUKBZOBAIKIW-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-10(2)5-13-6-12(7-15(26-13)19(20,21)22)14-9-25-18-17(27-14)11(8-24-18)3-4-16(23)28/h3-4,6-10H,5H2,1-2H3,(H2,23,28)(H,24,25)/b4-3+.
What are the key properties of (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 389.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).