N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C28H28ClFN4O3S — CID 98409608

About N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98409608) has the molecular formula C28H28ClFN4O3S and a molecular weight of 555.08 g/mol. Its IUPAC name is N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98409608
• Molecular Formula: C28H28ClFN4O3S
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.16
• IUPAC Name: N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(c1cccc(F)c1)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C28H28ClFN4O3S/c29-23-8-2-1-7-22(23)25-18-24(26-9-4-16-38-26)31-34(25)27(35)19-33(11-10-32-12-14-37-15-13-32)28(36)20-5-3-6-21(30)17-20/h1-9,16-17,25H,10-15,18-19H2/t25-/m1/s1
• InChIKey: OMLRNECMZACNCS-RUZDIDTESA-N
• XLogP: 4.69
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 98409608) is N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is O=C(c1cccc(F)c1)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1Cl.

What is the InChIKey of N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is OMLRNECMZACNCS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28ClFN4O3S/c29-23-8-2-1-7-22(23)25-18-24(26-9-4-16-38-26)31-34(25)27(35)19-33(11-10-32-12-14-37-15-13-32)28(36)20-5-3-6-21(30)17-20/h1-9,16-17,25H,10-15,18-19H2/t25-/m1/s1.

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

N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 555.08 g/mol, XLogP of 4.69, 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-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98409608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).