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

C28H28ClFN4O3S — CID 98433364

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

2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98433364) has the molecular formula C28H28ClFN4O3S and a molecular weight of 555.08 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98433364
• Molecular Formula: C28H28ClFN4O3S
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H28ClFN4O3S/c29-23-5-2-1-4-22(23)28(36)33(12-11-32-13-15-37-16-14-32)19-27(35)34-25(20-7-9-21(30)10-8-20)18-24(31-34)26-6-3-17-38-26/h1-10,17,25H,11-16,18-19H2/t25-/m1/s1
• InChIKey: QBRICNQWYSHIJM-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 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98433364) is 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1.

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

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

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

2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-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 2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98433364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).