[(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C₂₃H₃₄FN₅O₃S — CID 177076168

About [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 177076168) has the molecular formula C₂₃H₃₄FN₅O₃S and a molecular weight of 479.62 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 177076168
• Molecular Formula: C₂₃H₃₄FN₅O₃S
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.24
• IUPAC Name: [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: [H]N=S(C)(=O)c1ccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)nn2C(C)(C)C)cc1F
• InChI: InChI=1S/C23H34FN5O3S/c1-14(2)26-22(30)32-17-9-7-15(11-17)19-13-21(29(28-19)23(3,4)5)27-16-8-10-20(18(24)12-16)33(6,25)31/h8,10,12-15,17,25,27H,7,9,11H2,1-6H3,(H,26,30)/t15-,17+,33?/m0/s1
• InChIKey: MBZPTWNFIVNVFI-MGEKEZACSA-N
• XLogP: 5.33
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 177076168) is [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is [H]N=S(C)(=O)c1ccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)nn2C(C)(C)C)cc1F.

What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is MBZPTWNFIVNVFI-MGEKEZACSA-N. The full InChI is InChI=1S/C23H34FN5O3S/c1-14(2)26-22(30)32-17-9-7-15(11-17)19-13-21(29(28-19)23(3,4)5)27-16-8-10-20(18(24)12-16)33(6,25)31/h8,10,12-15,17,25,27H,7,9,11H2,1-6H3,(H,26,30)/t15-,17+,33?/m0/s1.

What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 479.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177076168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177076168 — identifiers, structure, computed properties (public domain)

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