N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H27F2N5O4 — CID 175794637

About N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 175794637) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 175794637
• Molecular Formula: C22H27F2N5O4
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.20
• IUPAC Name: N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC[C@@]4(O)CCCC(F)(F)C4)c3n2)CC1
• InChI: InChI=1S/C22H27F2N5O4/c1-2-17(30)29-8-4-14(5-9-29)33-16-11-26-19-18(28-16)15(10-25-19)20(31)27-13-21(32)6-3-7-22(23,24)12-21/h2,10-11,14,32H,1,3-9,12-13H2,(H,25,26)(H,27,31)/t21-/m1/s1
• InChIKey: LZDWYCNFYNRXOJ-OAQYLSRUSA-N
• XLogP: 2.18
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	2.18
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 N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 175794637) is N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC[C@@]4(O)CCCC(F)(F)C4)c3n2)CC1.

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

The InChIKey is LZDWYCNFYNRXOJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-2-17(30)29-8-4-14(5-9-29)33-16-11-26-19-18(28-16)15(10-25-19)20(31)27-13-21(32)6-3-7-22(23,24)12-21/h2,10-11,14,32H,1,3-9,12-13H2,(H,25,26)(H,27,31)/t21-/m1/s1.

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

N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 175794637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).