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

C21H21ClFN7O3 — CID 144540264

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

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 144540264) has the molecular formula C21H21ClFN7O3 and a molecular weight of 473.90 g/mol. Its IUPAC name is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 144540264
• Molecular Formula: C21H21ClFN7O3
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.14
• IUPAC Name: 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: [H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](CO)C(=O)N3CC(F)C3)c2n1)c1ccc(Cl)cc1NC
• InChI: InChI=1S/C21H21ClFN7O3/c1-25-14-4-10(22)2-3-12(14)17(24)15-6-27-19-18(28-15)13(5-26-19)20(32)29-16(9-31)21(33)30-7-11(23)8-30/h2-6,11,16,24-25,31H,7-9H2,1H3,(H,26,27)(H,29,32)/b24-17-/t16-/m1/s1
• InChIKey: KPHLOCNTZLROPH-KZTSJITJSA-N
• XLogP: 1.34
• TPSA: 147.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
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 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 144540264) is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](CO)C(=O)N3CC(F)C3)c2n1)c1ccc(Cl)cc1NC.

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

The InChIKey is KPHLOCNTZLROPH-KZTSJITJSA-N. The full InChI is InChI=1S/C21H21ClFN7O3/c1-25-14-4-10(22)2-3-12(14)17(24)15-6-27-19-18(28-15)13(5-26-19)20(32)29-16(9-31)21(33)30-7-11(23)8-30/h2-6,11,16,24-25,31H,7-9H2,1H3,(H,26,27)(H,29,32)/b24-17-/t16-/m1/s1.

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

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 144540264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).