2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate

C112H138F4N18O14 — CID 160764947

About 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate

2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate (PubChem CID 160764947) has the molecular formula C112H138F4N18O14 and a molecular weight of 2036.44 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate
• PubChem CID: 160764947
• Molecular Formula: C112H138F4N18O14
• Molecular Weight: 2036.44 g/mol
• Exact Mass: 2035.06
• IUPAC Name: 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate
• SMILES: CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCC4CCCN4)cc3F)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCC4CCCN4C)cc3F)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCCO)cc3F)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCCOC)cc3F)nn12
• InChI: InChI=1S/C30H38FN5O3.C29H36FN5O3.C27H33FN4O4.C26H31FN4O4/c1-4-22-17-27(30(38)35-14-7-5-6-9-20(35)2)32-28-18-26(33-36(22)28)24-12-11-21(15-25(24)31)16-29(37)39-19-23-10-8-13-34(23)3;1-3-22-16-26(29(37)34-13-6-4-5-8-19(34)2)32-27-17-25(33-35(22)27)23-11-10-20(14-24(23)30)15-28(36)38-18-21-9-7-12-31-21;1-4-20-16-24(27(34)31-11-7-5-6-8-18(31)2)29-25-17-23(30-32(20)25)21-10-9-19(14-22(21)28)15-26(33)36-13-12-35-3;1-3-19-15-23(26(34)30-10-6-4-5-7-17(30)2)28-24-16-22(29-31(19)24)20-9-8-18(13-21(20)27)14-25(33)35-12-11-32/h11-12,15,17-18,20,23H,4-10,13-14,16,19H2,1-3H3;10-11,14,16-17,19,21,31H,3-9,12-13,15,18H2,1-2H3;9-10,14,16-18H,4-8,11-13,15H2,1-3H3;8-9,13,15-17,32H,3-7,10-12,14H2,1-2H3
• InChIKey: RYOCDETYMJWTHN-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 351.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.44
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate?

The IUPAC name of 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate (CID 160764947) is 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate.

What is the SMILES notation for 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate?

The canonical SMILES for 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate is CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCC4CCCN4)cc3F)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCC4CCCN4C)cc3F)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCCO)cc3F)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(CC(=O)OCCOC)cc3F)nn12.

What is the InChIKey of 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate?

The InChIKey is RYOCDETYMJWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O3.C29H36FN5O3.C27H33FN4O4.C26H31FN4O4/c1-4-22-17-27(30(38)35-14-7-5-6-9-20(35)2)32-28-18-26(33-36(22)28)24-12-11-21(15-25(24)31)16-29(37)39-19-23-10-8-13-34(23)3;1-3-22-16-26(29(37)34-13-6-4-5-8-19(34)2)32-27-17-25(33-35(22)27)23-11-10-20(14-24(23)30)15-28(36)38-18-21-9-7-12-31-21;1-4-20-16-24(27(34)31-11-7-5-6-8-18(31)2)29-25-17-23(30-32(20)25)21-10-9-19(14-22(21)28)15-26(33)36-13-12-35-3;1-3-19-15-23(26(34)30-10-6-4-5-7-17(30)2)28-24-16-22(29-31(19)24)20-9-8-18(13-21(20)27)14-25(33)35-12-11-32/h11-12,15,17-18,20,23H,4-10,13-14,16,19H2,1-3H3;10-11,14,16-17,19,21,31H,3-9,12-13,15,18H2,1-2H3;9-10,14,16-18H,4-8,11-13,15H2,1-3H3;8-9,13,15-17,32H,3-7,10-12,14H2,1-2H3.

What are the key properties of 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate?

2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate has a molecular weight of 2036.44 g/mol, XLogP of 16.84, 29 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;2-methoxyethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;(1-methylpyrrolidin-2-yl)methyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate;pyrrolidin-2-ylmethyl 2-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]acetate is sourced from PubChem (CID 160764947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).