ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate

C65H87F2N15O11S — CID 157223175

About ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate

ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate (PubChem CID 157223175) has the molecular formula C65H87F2N15O11S and a molecular weight of 1324.57 g/mol. Its IUPAC name is ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate
• PubChem CID: 157223175
• Molecular Formula: C65H87F2N15O11S
• Molecular Weight: 1324.57 g/mol
• Exact Mass: 1323.64
• IUPAC Name: ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate
• SMILES: CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(NC(=O)OC(C)(C)C)C3CC3)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCNC3CC3)nc12.CNC.Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H36FN7O4.C23H27FN6O2.C12H17NO5S.C2H7N/c1-5-39-26(37)21-17-31-36-14-11-24(32-25(21)36)34-12-6-7-23(34)20-15-18(29)16-30-22(20)10-13-35(19-8-9-19)33-27(38)40-28(2,3)4;1-2-32-23(31)18-14-27-30-11-8-21(28-22(18)30)29-10-3-4-20(29)17-12-15(24)13-26-19(17)7-9-25-16-5-6-16;1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4;1-3-2/h11,14-17,19,23H,5-10,12-13H2,1-4H3,(H,33,38);8,11-14,16,20,25H,2-7,9-10H2,1H3;5-8H,1-4H3,(H,13,14);3H,1-2H3
• InChIKey: ATFTUWJPJRYNJI-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 292.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.57
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate?

The IUPAC name of ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate (CID 157223175) is ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate.

What is the SMILES notation for ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate?

The canonical SMILES for ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate is CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(NC(=O)OC(C)(C)C)C3CC3)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCNC3CC3)nc12.CNC.Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate?

The InChIKey is ATFTUWJPJRYNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4.C23H27FN6O2.C12H17NO5S.C2H7N/c1-5-39-26(37)21-17-31-36-14-11-24(32-25(21)36)34-12-6-7-23(34)20-15-18(29)16-30-22(20)10-13-35(19-8-9-19)33-27(38)40-28(2,3)4;1-2-32-23(31)18-14-27-30-11-8-21(28-22(18)30)29-10-3-4-20(29)17-12-15(24)13-26-19(17)7-9-25-16-5-6-16;1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4;1-3-2/h11,14-17,19,23H,5-10,12-13H2,1-4H3,(H,33,38);8,11-14,16,20,25H,2-7,9-10H2,1H3;5-8H,1-4H3,(H,13,14);3H,1-2H3.

What are the key properties of ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate?

ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate has a molecular weight of 1324.57 g/mol, XLogP of 9.28, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;N-methylmethanamine;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 157223175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).