(Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

C26H28ClF3N6O2 — CID 122447835

About (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

(Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 122447835) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 g/mol. Its IUPAC name is (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
• PubChem CID: 122447835
• Molecular Formula: C26H28ClF3N6O2
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.19
• IUPAC Name: (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
• SMILES: NC1=C(/C=C(\N)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN1
• InChI: InChI=1S/C26H28ClF3N6O2/c27-18-6-7-20(26(28,29)30)17(12-18)15-36-11-8-33-23(32)22(36)14-21(31)24(37)34-19-5-3-4-16(13-19)25(38)35-9-1-2-10-35/h3-7,12-14,33H,1-2,8-11,15,31-32H2,(H,34,37)/b21-14-
• InChIKey: MFQOJASQBDSPIO-STZFKDTASA-N
• XLogP: 3.61
• TPSA: 116.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (CID 122447835) is (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is NC1=C(/C=C(\N)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN1.

What is the InChIKey of (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?

The InChIKey is MFQOJASQBDSPIO-STZFKDTASA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c27-18-6-7-20(26(28,29)30)17(12-18)15-36-11-8-33-23(32)22(36)14-21(31)24(37)34-19-5-3-4-16(13-19)25(38)35-9-1-2-10-35/h3-7,12-14,33H,1-2,8-11,15,31-32H2,(H,34,37)/b21-14-.

What are the key properties of (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?

(Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 549.00 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[6-amino-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-5-yl]-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122447835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).