(2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid

C20H26ClF4N5O6S — CID 68631596

About (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid (PubChem CID 68631596) has the molecular formula C20H26ClF4N5O6S and a molecular weight of 575.97 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68631596
• Molecular Formula: C20H26ClF4N5O6S
• Molecular Weight: 575.97 g/mol
• Exact Mass: 575.12
• IUPAC Name: (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCC3)c2Cl)C(N)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25ClFN5O4S.C2HF3O2/c1-23-6-8-25(9-7-23)18(27)16(17(21)26)22-30(28,29)14-11-12(20)10-13(15(14)19)24-4-2-3-5-24;3-2(4,5)1(6)7/h10-11,16,22H,2-9H2,1H3,(H2,21,26);(H,6,7)/t16-;/m0./s1
• InChIKey: CRMZOKNXWZHYKR-NTISSMGPSA-N
• XLogP: 0.62
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid (CID 68631596) is (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCC3)c2Cl)C(N)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CRMZOKNXWZHYKR-NTISSMGPSA-N. The full InChI is InChI=1S/C18H25ClFN5O4S.C2HF3O2/c1-23-6-8-25(9-7-23)18(27)16(17(21)26)22-30(28,29)14-11-12(20)10-13(15(14)19)24-4-2-3-5-24;3-2(4,5)1(6)7/h10-11,16,22H,2-9H2,1H3,(H2,21,26);(H,6,7)/t16-;/m0./s1.

What are the key properties of (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.97 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-5-fluoro-3-pyrrolidin-1-ylphenyl)sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68631596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).