[(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H25FN4O4S — CID 170623855

About [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623855) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170623855
• Molecular Formula: C20H25FN4O4S
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.16
• IUPAC Name: [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cc4c(cc3F)S(=O)(=O)CC4)n[nH]2)C1
• InChI: InChI=1S/C20H25FN4O4S/c1-11(2)22-20(26)29-14-4-3-12(7-14)16-10-19(25-24-16)23-17-8-13-5-6-30(27,28)18(13)9-15(17)21/h8-12,14H,3-7H2,1-2H3,(H,22,26)(H2,23,24,25)/t12-,14+/m0/s1
• InChIKey: GKZQNWGYVQMRDE-GXTWGEPZSA-N
• XLogP: 3.39
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623855) is [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cc4c(cc3F)S(=O)(=O)CC4)n[nH]2)C1.

What is the InChIKey of [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is GKZQNWGYVQMRDE-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-11(2)22-20(26)29-14-4-3-12(7-14)16-10-19(25-24-16)23-17-8-13-5-6-30(27,28)18(13)9-15(17)21/h8-12,14H,3-7H2,1-2H3,(H,22,26)(H2,23,24,25)/t12-,14+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 436.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).