[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C21H27FN4O4S — CID 176714749

About [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 176714749) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
• PubChem CID: 176714749
• Molecular Formula: C21H27FN4O4S
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.17
• IUPAC Name: [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
• SMILES: CC[C@H](C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3F)CS(=O)(=O)C4)n[nH]2)C1
• InChI: InChI=1S/C21H27FN4O4S/c1-3-12(2)23-21(27)30-15-6-4-13(8-15)18-9-19(26-25-18)24-17-7-5-14-10-31(28,29)11-16(14)20(17)22/h5,7,9,12-13,15H,3-4,6,8,10-11H2,1-2H3,(H,23,27)(H2,24,25,26)/t12-,13+,15-/m0/s1
• InChIKey: HELWQHGTUUCFAG-GUTXKFCHSA-N
• XLogP: 3.88
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

The IUPAC name of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 176714749) is [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

What is the SMILES notation for [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

The canonical SMILES for [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3F)CS(=O)(=O)C4)n[nH]2)C1.

What is the InChIKey of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

The InChIKey is HELWQHGTUUCFAG-GUTXKFCHSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c1-3-12(2)23-21(27)30-15-6-4-13(8-15)18-9-19(26-25-18)24-17-7-5-14-10-31(28,29)11-16(14)20(17)22/h5,7,9,12-13,15H,3-4,6,8,10-11H2,1-2H3,(H,23,27)(H2,24,25,26)/t12-,13+,15-/m0/s1.

What are the key properties of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 176714749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).