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

C19H26N6O4 — CID 137387482

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

2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 137387482) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 137387482
• Molecular Formula: C19H26N6O4
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.20
• IUPAC Name: 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)N[C@H](C)COC)c3n2)[C@@H](O)C1
• InChI: InChI=1S/C19H26N6O4/c1-4-16(27)25-6-5-13(14(26)9-25)23-15-8-21-18-17(24-15)12(7-20-18)19(28)22-11(2)10-29-3/h4,7-8,11,13-14,26H,1,5-6,9-10H2,2-3H3,(H,20,21)(H,22,28)(H,23,24)/t11-,13-,14+/m1/s1
• InChIKey: VQMCVPHDHHVRIC-BNOWGMLFSA-N
• XLogP: 0.28
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 137387482) is 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)N[C@H](C)COC)c3n2)[C@@H](O)C1.

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

The InChIKey is VQMCVPHDHHVRIC-BNOWGMLFSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-4-16(27)25-6-5-13(14(26)9-25)23-15-8-21-18-17(24-15)12(7-20-18)19(28)22-11(2)10-29-3/h4,7-8,11,13-14,26H,1,5-6,9-10H2,2-3H3,(H,20,21)(H,22,28)(H,23,24)/t11-,13-,14+/m1/s1.

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

2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 137387482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).