propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C22H23ClF3N7O3 — CID 24885886

About propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 24885886) has the molecular formula C22H23ClF3N7O3 and a molecular weight of 525.92 g/mol. Its IUPAC name is propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 24885886
• Molecular Formula: C22H23ClF3N7O3
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.15
• IUPAC Name: propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C22H23ClF3N7O3/c1-12(2)36-21(35)32-5-6-33(16(10-32)20(34)30-11-22(24,25)26)17-3-4-27-19(31-17)15-9-29-18-14(15)7-13(23)8-28-18/h3-4,7-9,12,16H,5-6,10-11H2,1-2H3,(H,28,29)(H,30,34)/t16-/m0/s1
• InChIKey: LOJWHBMFKVALAO-INIZCTEOSA-N
• XLogP: 3.39
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 24885886) is propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is LOJWHBMFKVALAO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClF3N7O3/c1-12(2)36-21(35)32-5-6-33(16(10-32)20(34)30-11-22(24,25)26)17-3-4-27-19(31-17)15-9-29-18-14(15)7-13(23)8-28-18/h3-4,7-9,12,16H,5-6,10-11H2,1-2H3,(H,28,29)(H,30,34)/t16-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 525.92 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 24885886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).