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

C31H32ClFN4O4 — CID 98403967

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

2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98403967) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98403967
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1cccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3ccccc3Cl)[C@@H](c3ccccc3F)C2)c1
• InChI: InChI=1S/C31H32ClFN4O4/c1-40-23-8-6-7-22(19-23)28-20-29(25-10-3-5-12-27(25)33)37(34-28)30(38)21-36(14-13-35-15-17-41-18-16-35)31(39)24-9-2-4-11-26(24)32/h2-12,19,29H,13-18,20-21H2,1H3/t29-/m1/s1
• InChIKey: AQRWYUCHFUILGX-GDLZYMKVSA-N
• XLogP: 4.64
• TPSA: 74.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	4.64
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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98403967) is 2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is COc1cccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3ccccc3Cl)[C@@H](c3ccccc3F)C2)c1.

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

The InChIKey is AQRWYUCHFUILGX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-40-23-8-6-7-22(19-23)28-20-29(25-10-3-5-12-27(25)33)37(34-28)30(38)21-36(14-13-35-15-17-41-18-16-35)31(39)24-9-2-4-11-26(24)32/h2-12,19,29H,13-18,20-21H2,1H3/t29-/m1/s1.

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

2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 579.07 g/mol, XLogP of 4.64, 9 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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98403967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).