5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane

C50H62F2N12O6 — CID 160816581

About 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane

5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane (PubChem CID 160816581) has the molecular formula C50H62F2N12O6 and a molecular weight of 965.12 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane.

Molecular Properties

• Compound Name: 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane
• PubChem CID: 160816581
• Molecular Formula: C50H62F2N12O6
• Molecular Weight: 965.12 g/mol
• Exact Mass: 964.49
• IUPAC Name: 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane
• SMILES: C.CC(C)(C)OC(=O)NN(CCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.NN(CCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1
• InChI: InChI=1S/C27H33FN6O4.C22H25FN6O2.CH4/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;23-15-4-3-14(7-10-28(24)16-5-6-16)17(12-15)19-2-1-9-27(19)20-8-11-29-21(26-20)18(13-25-29)22(30)31;/h6-7,11,14-16,19,22H,4-5,8-10,12-13H2,1-3H3,(H,31,37)(H,35,36);3-4,8,11-13,16,19H,1-2,5-7,9-10,24H2,(H,30,31);1H4/t22-;19-;/m11./s1
• InChIKey: SEZDZIVIADAMLW-QOBQULDLSA-N
• XLogP: 7.78
• TPSA: 212.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.12
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[amino(cyclopropyl)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;methane?

The IUPAC name of 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane (CID 160816581) is 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane.

What is the SMILES notation for 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane?

The canonical SMILES for 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane is C.CC(C)(C)OC(=O)NN(CCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.NN(CCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.

What is the InChIKey of 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane?

The InChIKey is SEZDZIVIADAMLW-QOBQULDLSA-N. The full InChI is InChI=1S/C27H33FN6O4.C22H25FN6O2.CH4/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;23-15-4-3-14(7-10-28(24)16-5-6-16)17(12-15)19-2-1-9-27(19)20-8-11-29-21(26-20)18(13-25-29)22(30)31;/h6-7,11,14-16,19,22H,4-5,8-10,12-13H2,1-3H3,(H,31,37)(H,35,36);3-4,8,11-13,16,19H,1-2,5-7,9-10,24H2,(H,30,31);1H4/t22-;19-;/m11./s1.

What are the key properties of 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane?

5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane has a molecular weight of 965.12 g/mol, XLogP of 7.78, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[2-[2-[amino(cyclopropyl)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;methane is sourced from PubChem (CID 160816581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).