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

C60H80F2N14O11S — CID 158074659

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

ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate (PubChem CID 158074659) has the molecular formula C60H80F2N14O11S and a molecular weight of 1243.45 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate
• PubChem CID: 158074659
• Molecular Formula: C60H80F2N14O11S
• Molecular Weight: 1243.45 g/mol
• Exact Mass: 1242.58
• IUPAC Name: ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate
• SMILES: C.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCNC)nc12.Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H34FN7O4.C21H25FN6O2.C12H17NO5S.CH4/c1-6-37-24(35)19-16-29-34-13-10-22(30-23(19)34)33-11-7-8-21(33)18-14-17(27)15-28-20(18)9-12-32(5)31-25(36)38-26(2,3)4;1-3-30-21(29)16-13-25-28-10-7-19(26-20(16)28)27-9-4-5-18(27)15-11-14(22)12-24-17(15)6-8-23-2;1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4;/h10,13-16,21H,6-9,11-12H2,1-5H3,(H,31,36);7,10-13,18,23H,3-6,8-9H2,1-2H3;5-8H,1-4H3,(H,13,14);1H4
• InChIKey: FMFLNXWNGSVAQZ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 280.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.45
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate (CID 158074659) is ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate.

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

The canonical SMILES for ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate is C.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCNC)nc12.Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1.

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

The InChIKey is FMFLNXWNGSVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O4.C21H25FN6O2.C12H17NO5S.CH4/c1-6-37-24(35)19-16-29-34-13-10-22(30-23(19)34)33-11-7-8-21(33)18-14-17(27)15-28-20(18)9-12-32(5)31-25(36)38-26(2,3)4;1-3-30-21(29)16-13-25-28-10-7-19(26-20(16)28)27-9-4-5-18(27)15-11-14(22)12-24-17(15)6-8-23-2;1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4;/h10,13-16,21H,6-9,11-12H2,1-5H3,(H,31,36);7,10-13,18,23H,3-6,8-9H2,1-2H3;5-8H,1-4H3,(H,13,14);1H4.

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

ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate has a molecular weight of 1243.45 g/mol, XLogP of 9.02, 18 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[5-fluoro-2-[2-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 158074659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).