5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C25H32FN7O4 — CID 146271303

About 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146271303) has the molecular formula C25H32FN7O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 146271303
• Molecular Formula: C25H32FN7O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.25
• IUPAC Name: 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32FN7O4/c1-5-31(30-24(36)37-25(2,3)4)11-8-19-17(13-16(26)14-27-19)20-7-6-10-32(20)21-9-12-33-22(29-21)18(15-28-33)23(34)35/h9,12-15,20H,5-8,10-11H2,1-4H3,(H,30,36)(H,34,35)
• InChIKey: KYDAYLVTVBSSST-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146271303) is 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.

What is the InChIKey of 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is KYDAYLVTVBSSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O4/c1-5-31(30-24(36)37-25(2,3)4)11-8-19-17(13-16(26)14-27-19)20-7-6-10-32(20)21-9-12-33-22(29-21)18(15-28-33)23(34)35/h9,12-15,20H,5-8,10-11H2,1-4H3,(H,30,36)(H,34,35).

What are the key properties of 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146271303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).