N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide

C23H22FN3O3S2 — CID 93131209

About N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide

N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 93131209) has the molecular formula C23H22FN3O3S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 93131209
• Molecular Formula: C23H22FN3O3S2
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.11
• IUPAC Name: N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C23H22FN3O3S2/c1-30-10-9-26(23(29)16-5-2-6-17(24)13-16)15-22(28)27-19(21-8-4-12-32-21)14-18(25-27)20-7-3-11-31-20/h2-8,11-13,19H,9-10,14-15H2,1H3/t19-/m1/s1
• InChIKey: UDXWHMJCJFNJAW-LJQANCHMSA-N
• XLogP: 4.42
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (CID 93131209) is N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The InChIKey is UDXWHMJCJFNJAW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22FN3O3S2/c1-30-10-9-26(23(29)16-5-2-6-17(24)13-16)15-22(28)27-19(21-8-4-12-32-21)14-18(25-27)20-7-3-11-31-20/h2-8,11-13,19H,9-10,14-15H2,1H3/t19-/m1/s1.

What are the key properties of N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 471.58 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 93131209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).