3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide

C26H28F3N5O3 — CID 137293610

About 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide

3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 137293610) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• PubChem CID: 137293610
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(-c4cccc(C(=O)N[C@H]5CCNC5)c4)cc3N2)cc1OC
• InChI: InChI=1S/C26H28F3N5O3/c1-36-21-7-6-16(11-22(21)37-2)19-12-23(26(27,28)29)34-24(32-19)13-20(33-34)15-4-3-5-17(10-15)25(35)31-18-8-9-30-14-18/h3-7,10-11,13,18-19,23,30,32H,8-9,12,14H2,1-2H3,(H,31,35)/t18-,19?,23?/m0/s1
• InChIKey: MOUARELQPWYVDH-HGCBZUSOSA-N
• XLogP: 4.32
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide?

The IUPAC name of 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 137293610) is 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide?

The canonical SMILES for 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4cccc(C(=O)N[C@H]5CCNC5)c4)cc3N2)cc1OC.

What is the InChIKey of 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide?

The InChIKey is MOUARELQPWYVDH-HGCBZUSOSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-36-21-7-6-16(11-22(21)37-2)19-12-23(26(27,28)29)34-24(32-19)13-20(33-34)15-4-3-5-17(10-15)25(35)31-18-8-9-30-14-18/h3-7,10-11,13,18-19,23,30,32H,8-9,12,14H2,1-2H3,(H,31,35)/t18-,19?,23?/m0/s1.

What are the key properties of 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide?

3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 515.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 137293610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).