propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H26ClF3N4O3S — CID 136718820

About propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 136718820) has the molecular formula C26H26ClF3N4O3S and a molecular weight of 567.03 g/mol. Its IUPAC name is propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 136718820
• Molecular Formula: C26H26ClF3N4O3S
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.14
• IUPAC Name: propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCC2
• InChI: InChI=1S/C26H26ClF3N4O3S/c1-13(2)37-25(36)19-15-10-6-7-11-17(15)38-24(19)32-23(35)21-20(27)22-31-16(14-8-4-3-5-9-14)12-18(26(28,29)30)34(22)33-21/h3-5,8-9,13,16,18,31H,6-7,10-12H2,1-2H3,(H,32,35)/t16-,18-/m0/s1
• InChIKey: WPMFSVWXEHPNKC-WMZOPIPTSA-N
• XLogP: 6.95
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 136718820) is propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCC2.

What is the InChIKey of propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WPMFSVWXEHPNKC-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3S/c1-13(2)37-25(36)19-15-10-6-7-11-17(15)38-24(19)32-23(35)21-20(27)22-31-16(14-8-4-3-5-9-14)12-18(26(28,29)30)34(22)33-21/h3-5,8-9,13,16,18,31H,6-7,10-12H2,1-2H3,(H,32,35)/t16-,18-/m0/s1.

What are the key properties of propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 567.03 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 136718820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).