N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide

C24H30N6O5S2 — CID 69012439

About N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide

N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide (PubChem CID 69012439) has the molecular formula C24H30N6O5S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
• PubChem CID: 69012439
• Molecular Formula: C24H30N6O5S2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1C(=O)NNc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
• InChI: InChI=1S/C24H30N6O5S2/c1-3-16-12-17(29-36(32,33)18-8-9-18)13-20(16)24(31)28-27-22-14-25-23-21(26-22)10-11-30(23)37(34,35)19-6-4-15(2)5-7-19/h4-7,10-11,14,16-18,20,29H,3,8-9,12-13H2,1-2H3,(H,26,27)(H,28,31)/t16-,17+,20+/m1/s1
• InChIKey: BFXJQIQQLFYNIN-UWVAXJGDSA-N
• XLogP: 2.31
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide?

The IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide (CID 69012439) is N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide?

The canonical SMILES for N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1C(=O)NNc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.

What is the InChIKey of N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide?

The InChIKey is BFXJQIQQLFYNIN-UWVAXJGDSA-N. The full InChI is InChI=1S/C24H30N6O5S2/c1-3-16-12-17(29-36(32,33)18-8-9-18)13-20(16)24(31)28-27-22-14-25-23-21(26-22)10-11-30(23)37(34,35)19-6-4-15(2)5-7-19/h4-7,10-11,14,16-18,20,29H,3,8-9,12-13H2,1-2H3,(H,26,27)(H,28,31)/t16-,17+,20+/m1/s1.

What are the key properties of N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide?

N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide has a molecular weight of 546.68 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 69012439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).