diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C27H28ClF3N4O7S — CID 136748092

About diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 136748092) has the molecular formula C27H28ClF3N4O7S and a molecular weight of 645.06 g/mol. Its IUPAC name is diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 136748092
• Molecular Formula: C27H28ClF3N4O7S
• Molecular Weight: 645.06 g/mol
• Exact Mass: 644.13
• IUPAC Name: diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)c(C(=O)OCC)c1C
• InChI: InChI=1S/C27H28ClF3N4O7S/c1-6-41-25(37)18-12(3)21(26(38)42-7-2)43-24(18)33-23(36)20-19(28)22-32-14(11-17(27(29,30)31)35(22)34-20)13-8-9-15(39-4)16(10-13)40-5/h8-10,14,17,32H,6-7,11H2,1-5H3,(H,33,36)/t14-,17+/m1/s1
• InChIKey: PAFZQTBMMFUQNN-PBHICJAKSA-N
• XLogP: 6.19
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 136748092) is diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is PAFZQTBMMFUQNN-PBHICJAKSA-N. The full InChI is InChI=1S/C27H28ClF3N4O7S/c1-6-41-25(37)18-12(3)21(26(38)42-7-2)43-24(18)33-23(36)20-19(28)22-32-14(11-17(27(29,30)31)35(22)34-20)13-8-9-15(39-4)16(10-13)40-5/h8-10,14,17,32H,6-7,11H2,1-5H3,(H,33,36)/t14-,17+/m1/s1.

What are the key properties of diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 645.06 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 136748092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).