ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H27FN6O2 — CID 155379724

About ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155379724) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 155379724
• Molecular Formula: C22H27FN6O2
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.22
• IUPAC Name: ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(C3CCCN3c3cc(F)cnc3CC[C@@H](C)N)nc12
• InChI: InChI=1S/C22H27FN6O2/c1-3-31-22(30)16-13-26-29-10-8-18(27-21(16)29)19-5-4-9-28(19)20-11-15(23)12-25-17(20)7-6-14(2)24/h8,10-14,19H,3-7,9,24H2,1-2H3/t14-,19?/m1/s1
• InChIKey: DJSILIXUGOBDND-MJTSIZKDSA-N
• XLogP: 3.06
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155379724) is ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(C3CCCN3c3cc(F)cnc3CC[C@@H](C)N)nc12.

What is the InChIKey of ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is DJSILIXUGOBDND-MJTSIZKDSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-3-31-22(30)16-13-26-29-10-8-18(27-21(16)29)19-5-4-9-28(19)20-11-15(23)12-25-17(20)7-6-14(2)24/h8,10-14,19H,3-7,9,24H2,1-2H3/t14-,19?/m1/s1.

What are the key properties of ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155379724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).