tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate

C31H33FN8O3 — CID 135376549

About tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 135376549) has the molecular formula C31H33FN8O3 and a molecular weight of 584.66 g/mol. Its IUPAC name is tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 135376549
• Molecular Formula: C31H33FN8O3
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.27
• IUPAC Name: tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cnn3c(NCCc4c[nH]c5ccccc45)cc(-c4cncc(F)c4)nc23)CC1
• InChI: InChI=1S/C31H33FN8O3/c1-31(2,3)43-30(42)39-12-10-38(11-13-39)29(41)24-19-36-40-27(15-26(37-28(24)40)21-14-22(32)18-33-16-21)34-9-8-20-17-35-25-7-5-4-6-23(20)25/h4-7,14-19,34-35H,8-13H2,1-3H3
• InChIKey: OPQYKHGMQNPBRK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (CID 135376549) is tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cnn3c(NCCc4c[nH]c5ccccc45)cc(-c4cncc(F)c4)nc23)CC1.

What is the InChIKey of tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is OPQYKHGMQNPBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O3/c1-31(2,3)43-30(42)39-12-10-38(11-13-39)29(41)24-19-36-40-27(15-26(37-28(24)40)21-14-22(32)18-33-16-21)34-9-8-20-17-35-25-7-5-4-6-23(20)25/h4-7,14-19,34-35H,8-13H2,1-3H3.

What are the key properties of tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 584.66 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 135376549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).