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

C27H33FN6O4 — CID 146271283

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

5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146271283) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 146271283
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NN(CCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1
• InChI: InChI=1S/C27H33FN6O4/c1-27(2,3)38-26(37)31-33(19-8-9-19)13-10-17-6-7-18(28)15-20(17)22-5-4-12-32(22)23-11-14-34-24(30-23)21(16-29-34)25(35)36/h6-7,11,14-16,19,22H,4-5,8-10,12-13H2,1-3H3,(H,31,37)(H,35,36)/t22-/m1/s1
• InChIKey: PXZVIXJYHZYMBL-JOCHJYFZSA-N
• XLogP: 4.35
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146271283) is 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

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

The canonical SMILES for 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)(C)OC(=O)NN(CCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.

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

The InChIKey is PXZVIXJYHZYMBL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-27(2,3)38-26(37)31-33(19-8-9-19)13-10-17-6-7-18(28)15-20(17)22-5-4-12-32(22)23-11-14-34-24(30-23)21(16-29-34)25(35)36/h6-7,11,14-16,19,22H,4-5,8-10,12-13H2,1-3H3,(H,31,37)(H,35,36)/t22-/m1/s1.

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

5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 524.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146271283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).