N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide

C29H33F3N4O4 — CID 3192671

About N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide

N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide (PubChem CID 3192671) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 3192671
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C29H33F3N4O4/c1-39-21-14-12-19(13-15-21)26(28(38)33-20-7-2-3-8-20)35(17-22-9-6-16-40-22)25(37)18-36-24-11-5-4-10-23(24)27(34-36)29(30,31)32/h6,9,12-16,20,26H,2-5,7-8,10-11,17-18H2,1H3,(H,33,38)
• InChIKey: AOFLJYHFDXJOLZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide (CID 3192671) is N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.

What is the InChIKey of N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide?

The InChIKey is AOFLJYHFDXJOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-39-21-14-12-19(13-15-21)26(28(38)33-20-7-2-3-8-20)35(17-22-9-6-16-40-22)25(37)18-36-24-11-5-4-10-23(24)27(34-36)29(30,31)32/h6,9,12-16,20,26H,2-5,7-8,10-11,17-18H2,1H3,(H,33,38).

What are the key properties of N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide?

N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 558.60 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3192671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).