N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H20Cl2N8O2 — CID 126605645

About N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605645) has the molecular formula C22H20Cl2N8O2 and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 126605645
• Molecular Formula: C22H20Cl2N8O2
• Molecular Weight: 499.36 g/mol
• Exact Mass: 498.11
• IUPAC Name: N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: [H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C#N)C3)c2n1)c1cc(Cl)c(Cl)cc1NC
• InChI: InChI=1S/C22H20Cl2N8O2/c1-10(22(34)32-8-11(5-25)9-32)30-21(33)13-6-28-20-19(13)31-17(7-29-20)18(26)12-3-14(23)15(24)4-16(12)27-2/h3-4,6-7,10-11,26-27H,8-9H2,1-2H3,(H,28,29)(H,30,33)/b26-18-/t10-/m1/s1
• InChIKey: URUZAKHEGPPUAZ-CFSDBNJFSA-N
• XLogP: 2.82
• TPSA: 150.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.36
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605645) is N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C#N)C3)c2n1)c1cc(Cl)c(Cl)cc1NC.

What is the InChIKey of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is URUZAKHEGPPUAZ-CFSDBNJFSA-N. The full InChI is InChI=1S/C22H20Cl2N8O2/c1-10(22(34)32-8-11(5-25)9-32)30-21(33)13-6-28-20-19(13)31-17(7-29-20)18(26)12-3-14(23)15(24)4-16(12)27-2/h3-4,6-7,10-11,26-27H,8-9H2,1-2H3,(H,28,29)(H,30,33)/b26-18-/t10-/m1/s1.

What are the key properties of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 499.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[4,5-dichloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).