(5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C29H28F3N5O5 — CID 1166481

About (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1166481) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1166481
• Molecular Formula: C29H28F3N5O5
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.20
• IUPAC Name: (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCOc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(OCC)cc1NC(=O)c1ccccc1
• InChI: InChI=1S/C29H28F3N5O5/c1-3-40-23-14-19(24(41-4-2)13-18(23)34-27(38)17-9-6-5-7-10-17)35-28(39)21-16-26-33-20(22-11-8-12-42-22)15-25(29(30,31)32)37(26)36-21/h5-14,16,20,25,33H,3-4,15H2,1-2H3,(H,34,38)(H,35,39)/t20-,25-/m0/s1
• InChIKey: DSHFGLPZPSKVKD-CPJSRVTESA-N
• XLogP: 6.44
• TPSA: 119.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1166481) is (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCOc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(OCC)cc1NC(=O)c1ccccc1.

What is the InChIKey of (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is DSHFGLPZPSKVKD-CPJSRVTESA-N. The full InChI is InChI=1S/C29H28F3N5O5/c1-3-40-23-14-19(24(41-4-2)13-18(23)34-27(38)17-9-6-5-7-10-17)35-28(39)21-16-26-33-20(22-11-8-12-42-22)15-25(29(30,31)32)37(26)36-21/h5-14,16,20,25,33H,3-4,15H2,1-2H3,(H,34,38)(H,35,39)/t20-,25-/m0/s1.

What are the key properties of (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 583.57 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-N-(4-benzamido-2,5-diethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1166481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).