2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H21F3N6O3 — CID 145183170

About 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 145183170) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 145183170
• Molecular Formula: C18H21F3N6O3
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.16
• IUPAC Name: 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-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)[C@H](OC)C1
• InChI: InChI=1S/C18H21F3N6O3/c1-3-14(28)27-5-4-11(12(8-27)30-2)25-13-7-23-16-15(26-13)10(6-22-16)17(29)24-9-18(19,20)21/h3,6-7,11-12H,1,4-5,8-9H2,2H3,(H,22,23)(H,24,29)(H,25,26)/t11?,12-/m1/s1
• InChIKey: RMQKVTJRRCLHJP-PIJUOVFKSA-N
• XLogP: 1.46
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.40
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
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 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 145183170) is 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-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)[C@H](OC)C1.

What is the InChIKey of 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is RMQKVTJRRCLHJP-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H21F3N6O3/c1-3-14(28)27-5-4-11(12(8-27)30-2)25-13-7-23-16-15(26-13)10(6-22-16)17(29)24-9-18(19,20)21/h3,6-7,11-12H,1,4-5,8-9H2,2H3,(H,22,23)(H,24,29)(H,25,26)/t11?,12-/m1/s1.

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

2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 145183170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).