2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C17H21F3N6O2 — CID 130377839

About 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 130377839) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 130377839
• Molecular Formula: C17H21F3N6O2
• Molecular Weight: 398.39 g/mol
• Exact Mass: 398.17
• IUPAC Name: 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC(F)(F)F)c3n2)CC1
• InChI: InChI=1S/C17H21F3N6O2/c1-2-13(27)26-5-3-10(4-6-26)24-12-8-22-15-14(25-12)11(7-21-15)16(28)23-9-17(18,19)20/h2,7-8,10,13,27H,1,3-6,9H2,(H,21,22)(H,23,28)(H,24,25)
• InChIKey: XQGYREXGSIVUJO-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 106.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.39
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 130377839) is 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC(F)(F)F)c3n2)CC1.

What is the InChIKey of 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is XQGYREXGSIVUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-2-13(27)26-5-3-10(4-6-26)24-12-8-22-15-14(25-12)11(7-21-15)16(28)23-9-17(18,19)20/h2,7-8,10,13,27H,1,3-6,9H2,(H,21,22)(H,23,28)(H,24,25).

What are the key properties of 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 130377839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).