ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane

C66H92F2N14O12S — CID 158415849

About ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane

ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane (PubChem CID 158415849) has the molecular formula C66H92F2N14O12S and a molecular weight of 1343.61 g/mol. Its IUPAC name is ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane.

Molecular Properties

• Compound Name: ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane
• PubChem CID: 158415849
• Molecular Formula: C66H92F2N14O12S
• Molecular Weight: 1343.61 g/mol
• Exact Mass: 1342.67
• IUPAC Name: ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane
• SMILES: C.C1CCOC1.CCNCCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(CC)NC(=O)OC(C)(C)C)nc12.Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H36FN7O4.C22H27FN6O2.C12H17NO5S.C4H8O.CH4/c1-6-33(32-26(37)39-27(3,4)5)13-10-21-19(15-18(28)16-29-21)22-9-8-12-34(22)23-11-14-35-24(31-23)20(17-30-35)25(36)38-7-2;1-3-24-9-7-18-16(12-15(23)13-25-18)19-6-5-10-28(19)20-8-11-29-21(27-20)17(14-26-29)22(30)31-4-2;1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4;1-2-4-5-3-1;/h11,14-17,22H,6-10,12-13H2,1-5H3,(H,32,37);8,11-14,19,24H,3-7,9-10H2,1-2H3;5-8H,1-4H3,(H,13,14);1-4H2;1H4
• InChIKey: GZWPLESSIFHRCG-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 289.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.61
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane?

The IUPAC name of ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane (CID 158415849) is ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane.

What is the SMILES notation for ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane?

The canonical SMILES for ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane is C.C1CCOC1.CCNCCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(CC)NC(=O)OC(C)(C)C)nc12.Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane?

The InChIKey is GZWPLESSIFHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O4.C22H27FN6O2.C12H17NO5S.C4H8O.CH4/c1-6-33(32-26(37)39-27(3,4)5)13-10-21-19(15-18(28)16-29-21)22-9-8-12-34(22)23-11-14-35-24(31-23)20(17-30-35)25(36)38-7-2;1-3-24-9-7-18-16(12-15(23)13-25-18)19-6-5-10-28(19)20-8-11-29-21(27-20)17(14-26-29)22(30)31-4-2;1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4;1-2-4-5-3-1;/h11,14-17,22H,6-10,12-13H2,1-5H3,(H,32,37);8,11-14,19,24H,3-7,9-10H2,1-2H3;5-8H,1-4H3,(H,13,14);1-4H2;1H4.

What are the key properties of ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane?

ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane has a molecular weight of 1343.61 g/mol, XLogP of 10.59, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 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-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate;oxolane is sourced from PubChem (CID 158415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).