2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride

C28H34ClF2N5O3 — CID 140622490

About 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride

2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride (PubChem CID 140622490) has the molecular formula C28H34ClF2N5O3 and a molecular weight of 562.06 g/mol. Its IUPAC name is 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
• PubChem CID: 140622490
• Molecular Formula: C28H34ClF2N5O3
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.23
• IUPAC Name: 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
• SMILES: COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(CC(=O)NC5CCNCC5)cc4)cc3N2)cc1OC.Cl
• InChI: InChI=1S/C28H33F2N5O3.ClH/c1-37-24-8-7-19(14-25(24)38-2)21-15-23(28(29)30)35-26(33-21)16-22(34-35)18-5-3-17(4-6-18)13-27(36)32-20-9-11-31-12-10-20;/h3-8,14,16,20-21,23,28,31,33H,9-13,15H2,1-2H3,(H,32,36);1H
• InChIKey: VDLBFECBWLSGGC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?

The IUPAC name of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride (CID 140622490) is 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride.

What is the SMILES notation for 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?

The canonical SMILES for 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(CC(=O)NC5CCNCC5)cc4)cc3N2)cc1OC.Cl.

What is the InChIKey of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?

The InChIKey is VDLBFECBWLSGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O3.ClH/c1-37-24-8-7-19(14-25(24)38-2)21-15-23(28(29)30)35-26(33-21)16-22(34-35)18-5-3-17(4-6-18)13-27(36)32-20-9-11-31-12-10-20;/h3-8,14,16,20-21,23,28,31,33H,9-13,15H2,1-2H3,(H,32,36);1H.

What are the key properties of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?

2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride has a molecular weight of 562.06 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 140622490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).