[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate

C99H115Cl3N24O12 — CID 158062477

About [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate

[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate (PubChem CID 158062477) has the molecular formula C99H115Cl3N24O12 and a molecular weight of 1939.52 g/mol. Its IUPAC name is [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate
• PubChem CID: 158062477
• Molecular Formula: C99H115Cl3N24O12
• Molecular Weight: 1939.52 g/mol
• Exact Mass: 1936.82
• IUPAC Name: [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate
• SMILES: CCNc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](OC(=O)CCC(=O)NCCN4CCOCC4)C3)c(C)cn2n1.CCNc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](OC(=O)CCC(C)=O)C3)c(C)cn2n1.CCNc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](OC(=O)c4cccnc4)C3)c(C)cn2n1
• InChI: InChI=1S/C36H46ClN9O5.C32H33ClN8O3.C31H36ClN7O4/c1-3-39-28-8-7-26(37)18-27(28)36(49)45-12-5-4-6-30(45)29-19-32-41-35(24(2)21-46(32)42-29)44-22-25(20-38)31(23-44)51-34(48)10-9-33(47)40-11-13-43-14-16-50-17-15-43;1-3-36-25-10-9-23(33)13-24(25)31(42)40-12-5-4-8-27(40)26-14-29-37-30(20(2)17-41(29)38-26)39-18-22(15-34)28(19-39)44-32(43)21-7-6-11-35-16-21;1-4-34-24-10-9-22(32)13-23(24)31(42)38-12-6-5-7-26(38)25-14-28-35-30(19(2)16-39(28)36-25)37-17-21(15-33)27(18-37)43-29(41)11-8-20(3)40/h7-8,18-19,21,25,30-31,39H,3-6,9-17,22-23H2,1-2H3,(H,40,47);6-7,9-11,13-14,16-17,22,27-28,36H,3-5,8,12,18-19H2,1-2H3;9-10,13-14,16,21,26-27,34H,4-8,11-12,17-18H2,1-3H3/t25-,30+,31+;22-,27+,28+;21-,26+,27+/m111/s1
• InChIKey: FKUWASYENAIVSX-NYTMWDPMSA-N
• XLogP: 13.39
• TPSA: 419.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.52
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

The IUPAC name of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate (CID 158062477) is [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

The canonical SMILES for [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate is CCNc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](OC(=O)CCC(=O)NCCN4CCOCC4)C3)c(C)cn2n1.CCNc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](OC(=O)CCC(C)=O)C3)c(C)cn2n1.CCNc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](OC(=O)c4cccnc4)C3)c(C)cn2n1.

What is the InChIKey of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

The InChIKey is FKUWASYENAIVSX-NYTMWDPMSA-N. The full InChI is InChI=1S/C36H46ClN9O5.C32H33ClN8O3.C31H36ClN7O4/c1-3-39-28-8-7-26(37)18-27(28)36(49)45-12-5-4-6-30(45)29-19-32-41-35(24(2)21-46(32)42-29)44-22-25(20-38)31(23-44)51-34(48)10-9-33(47)40-11-13-43-14-16-50-17-15-43;1-3-36-25-10-9-23(33)13-24(25)31(42)40-12-5-4-8-27(40)26-14-29-37-30(20(2)17-41(29)38-26)39-18-22(15-34)28(19-39)44-32(43)21-7-6-11-35-16-21;1-4-34-24-10-9-22(32)13-23(24)31(42)38-12-6-5-7-26(38)25-14-28-35-30(19(2)16-39(28)36-25)37-17-21(15-33)27(18-37)43-29(41)11-8-20(3)40/h7-8,18-19,21,25,30-31,39H,3-6,9-17,22-23H2,1-2H3,(H,40,47);6-7,9-11,13-14,16-17,22,27-28,36H,3-5,8,12,18-19H2,1-2H3;9-10,13-14,16,21,26-27,34H,4-8,11-12,17-18H2,1-3H3/t25-,30+,31+;22-,27+,28+;21-,26+,27+/m111/s1.

What are the key properties of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate has a molecular weight of 1939.52 g/mol, XLogP of 13.39, 28 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 158062477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).