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

C25H24F3N5O4 — CID 1430146

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

(5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1430146) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1430146
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C25H24F3N5O4/c26-25(27,28)22-12-17(15-5-6-20-21(11-15)37-14-36-20)29-23-13-18(31-33(22)23)24(34)30-16-3-1-2-4-19(16)32-7-9-35-10-8-32/h1-6,11,13,17,22,29H,7-10,12,14H2,(H,30,34)/t17-,22+/m1/s1
• InChIKey: NIIUBIWEHXKNMT-VGSWGCGISA-N
• XLogP: 4.36
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1430146) is (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccccc1N1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2.

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

The InChIKey is NIIUBIWEHXKNMT-VGSWGCGISA-N. The full InChI is InChI=1S/C25H24F3N5O4/c26-25(27,28)22-12-17(15-5-6-20-21(11-15)37-14-36-20)29-23-13-18(31-33(22)23)24(34)30-16-3-1-2-4-19(16)32-7-9-35-10-8-32/h1-6,11,13,17,22,29H,7-10,12,14H2,(H,30,34)/t17-,22+/m1/s1.

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

(5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1430146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).