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

C16H10ClF3N4O — CID 118267793

IUPAC(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3cc(Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H10ClF3N4O/c17-11-4-9(3-10(5-11)16(18,19)20)12-7-23-15-14(24-12)8(6-22-15)1-2-13(21)25/h1-7H,(H2,21,25)(H,22,23)/b2-1+
InChIKeyGANPEMGJOZBEGC-OWOJBTEDSA-N
MW366.73 g/mol
LogP3.80
Rot. Bonds3

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

(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267793) has the molecular formula C16H10ClF3N4O and a molecular weight of 366.73 g/mol. Its IUPAC name is (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267793
Molecular FormulaC16H10ClF3N4O
Molecular Weight366.73 g/mol
Exact Mass366.05
IUPAC Name(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3cc(Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H10ClF3N4O/c17-11-4-9(3-10(5-11)16(18,19)20)12-7-23-15-14(24-12)8(6-22-15)1-2-13(21)25/h1-7H,(H2,21,25)(H,22,23)/b2-1+
InChIKeyGANPEMGJOZBEGC-OWOJBTEDSA-N
XLogP3.80
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.80
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-[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-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267806
(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267688
(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-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267527
(E)-3-[2-(4-fluoro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705548
(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705547
(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-acetylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118264175
(E)-3-[2-[4-(2-fluoro-1,3-thiazole-5-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267451
(E)-3-[2-(4-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
(E)-3-[2-(6-ethoxy-5-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705550

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267793) is (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncc(-c3cc(Cl)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is GANPEMGJOZBEGC-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H10ClF3N4O/c17-11-4-9(3-10(5-11)16(18,19)20)12-7-23-15-14(24-12)8(6-22-15)1-2-13(21)25/h1-7H,(H2,21,25)(H,22,23)/b2-1+.
What are the key properties of (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 366.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).