(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C21H25F3N6O2 — CID 118267673

IUPAC(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)C4CCC(C(F)(F)F)CC4)CC3)nc12
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)15-4-1-13(2-5-15)20(32)30-9-7-29(8-10-30)17-12-27-19-18(28-17)14(11-26-19)3-6-16(25)31/h3,6,11-13,15H,1-2,4-5,7-10H2,(H2,25,31)(H,26,27)/b6-3+
InChIKeyYQDNSMAENVHHMZ-ZZXKWVIFSA-N
MW450.47 g/mol
LogP2.47
Rot. Bonds4

About (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267673) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267673
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)C4CCC(C(F)(F)F)CC4)CC3)nc12
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)15-4-1-13(2-5-15)20(32)30-9-7-29(8-10-30)17-12-27-19-18(28-17)14(11-26-19)3-6-16(25)31/h3,6,11-13,15H,1-2,4-5,7-10H2,(H2,25,31)(H,26,27)/b6-3+
InChIKeyYQDNSMAENVHHMZ-ZZXKWVIFSA-N
XLogP2.47
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267672
ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 122705515
(E)-3-[2-(4-butanoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705542
2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 118267353
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705577
(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118264186
(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-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
(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-(4-fluoro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705548
3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87522008

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267673) is (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)C4CCC(C(F)(F)F)CC4)CC3)nc12.
What is the InChIKey of (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is YQDNSMAENVHHMZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c22-21(23,24)15-4-1-13(2-5-15)20(32)30-9-7-29(8-10-30)17-12-27-19-18(28-17)14(11-26-19)3-6-16(25)31/h3,6,11-13,15H,1-2,4-5,7-10H2,(H2,25,31)(H,26,27)/b6-3+.
What are the key properties of (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 450.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).