[1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride

C26H29ClF3N5O3 — CID 140622539

About [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride

[1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride (PubChem CID 140622539) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride.

Molecular Properties

• Compound Name: [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride
• PubChem CID: 140622539
• Molecular Formula: C26H29ClF3N5O3
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.19
• IUPAC Name: [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride
• SMILES: COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCC([NH3+])C5)cc4)cc3N2)cc1OC.[Cl-]
• InChI: InChI=1S/C26H28F3N5O3.ClH/c1-36-21-8-7-17(11-22(21)37-2)19-12-23(26(27,28)29)34-24(31-19)13-20(32-34)15-3-5-16(6-4-15)25(35)33-10-9-18(30)14-33;/h3-8,11,13,18-19,23,31H,9-10,12,14,30H2,1-2H3;1H/t18?,19-,23+;/m0./s1
• InChIKey: BYDHJKZDPYWLCU-LJCORPPDSA-N
• XLogP: 0.69
• TPSA: 96.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride (CID 140622539) is [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride.

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

The canonical SMILES for [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCC([NH3+])C5)cc4)cc3N2)cc1OC.[Cl-].

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

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

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

[1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride has a molecular weight of 552.00 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride is sourced from PubChem (CID 140622539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).