(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H26F3N5O3 — CID 1430148

About (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1430148) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1430148
• Molecular Formula: C26H26F3N5O3
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.20
• IUPAC Name: (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C26H26F3N5O3/c27-26(28,29)23-13-18(16-8-9-21-22(12-16)37-15-36-21)30-24-14-19(32-34(23)24)25(35)31-17-6-2-3-7-20(17)33-10-4-1-5-11-33/h2-3,6-9,12,14,18,23,30H,1,4-5,10-11,13,15H2,(H,31,35)/t18-,23+/m0/s1
• InChIKey: YXOKYOMNOFJMCU-FDDCHVKYSA-N
• XLogP: 5.51
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1430148) is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccccc1N1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2.

What is the InChIKey of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is YXOKYOMNOFJMCU-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c27-26(28,29)23-13-18(16-8-9-21-22(12-16)37-15-36-21)30-24-14-19(32-34(23)24)25(35)31-17-6-2-3-7-20(17)33-10-4-1-5-11-33/h2-3,6-9,12,14,18,23,30H,1,4-5,10-11,13,15H2,(H,31,35)/t18-,23+/m0/s1.

What are the key properties of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1430148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).