4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid

C₁₃₀H₁₆₉Cl₂F₃N₂₂O₁₉ — CID 159630328

About 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid

4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 159630328) has the molecular formula C₁₃₀H₁₆₉Cl₂F₃N₂₂O₁₉ and a molecular weight of 2471.82 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 159630328
• Molecular Formula: C₁₃₀H₁₆₉Cl₂F₃N₂₂O₁₉
• Molecular Weight: 2471.82 g/mol
• Exact Mass: 2469.23
• IUPAC Name: 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Cl.CC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@@H]21.CCN(C(C)C)C(C)C.CN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/2C29H35N5O4.C26H29N5O3.C17H14ClN3O2.C12H22N2O2.C8H19N.C5H11NO.C2H3ClO.C2HF3O2/c2*1-29(2,3)38-28(37)33-15-12-19-17-32(14-13-22(19)33)23-16-21(27(35)36)30-26-24(23)25(18-8-7-9-18)31-34(26)20-10-5-4-6-11-20;1-16(32)30-13-10-18-15-29(12-11-21(18)30)22-14-20(26(33)34)27-25-23(22)24(17-6-5-7-17)28-31(25)19-8-3-2-4-9-19;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14;1-6-9(7(2)3)8(4)5;1-6-2-4-7-5-3-6;1-2(3)4;3-2(4,5)1(6)7/h2*4-6,10-11,16,18-19,22H,7-9,12-15,17H2,1-3H3,(H,35,36);2-4,8-9,14,17-18,21H,5-7,10-13,15H2,1H3,(H,33,34);1-3,7-10H,4-6H2,(H,22,23);9-10,13H,4-8H2,1-3H3;7-8H,6H2,1-5H3;2-5H2,1H3;1H3;(H,6,7)/t2*19-,22+;18-,21+;;9-,10+;;;;/m111.1..../s1
• InChIKey: XWANFLHJHCXIEU-ZRUGCWGYSA-N
• XLogP: 23.40
• TPSA: 472.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2471.82
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid (CID 159630328) is 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid is CC(=O)Cl.CC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@@H]21.CCN(C(C)C)C(C)C.CN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid?

The InChIKey is XWANFLHJHCXIEU-ZRUGCWGYSA-N. The full InChI is InChI=1S/2C29H35N5O4.C26H29N5O3.C17H14ClN3O2.C12H22N2O2.C8H19N.C5H11NO.C2H3ClO.C2HF3O2/c2*1-29(2,3)38-28(37)33-15-12-19-17-32(14-13-22(19)33)23-16-21(27(35)36)30-26-24(23)25(18-8-7-9-18)31-34(26)20-10-5-4-6-11-20;1-16(32)30-13-10-18-15-29(12-11-21(18)30)22-14-20(26(33)34)27-25-23(22)24(17-6-5-7-17)28-31(25)19-8-3-2-4-9-19;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14;1-6-9(7(2)3)8(4)5;1-6-2-4-7-5-3-6;1-2(3)4;3-2(4,5)1(6)7/h2*4-6,10-11,16,18-19,22H,7-9,12-15,17H2,1-3H3,(H,35,36);2-4,8-9,14,17-18,21H,5-7,10-13,15H2,1H3,(H,33,34);1-3,7-10H,4-6H2,(H,22,23);9-10,13H,4-8H2,1-3H3;7-8H,6H2,1-5H3;2-5H2,1H3;1H3;(H,6,7)/t2*19-,22+;18-,21+;;9-,10+;;;;/m111.1..../s1.

What are the key properties of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid?

4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 2471.82 g/mol, XLogP of 23.40, 18 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159630328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159630328 — identifiers, structure, computed properties (public domain)

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