sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide

C114H135ClF3N21NaO16- — CID 162117661

About sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide

sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide (PubChem CID 162117661) has the molecular formula C114H135ClF3N21NaO16- and a molecular weight of 2170.90 g/mol. Its IUPAC name is sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide
• PubChem CID: 162117661
• Molecular Formula: C114H135ClF3N21NaO16-
• Molecular Weight: 2170.90 g/mol
• Exact Mass: 2168.99
• IUPAC Name: sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide
• SMILES: CC(=O)Cl.CC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.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.CN1CCOCC1.O=C(O)C(F)(F)F.O=[C-]c1cc(N2CC[C@@H]3NCC[C@@H]3C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.[Na+].[OH-]
• InChI: InChI=1S/C29H35N5O4.2C26H29N5O3.C24H26N5O.C5H11NO.C2H3ClO.C2HF3O2.Na.H2O/c1-29(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;2*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;30-15-18-13-21(28-12-10-20-17(14-28)9-11-25-20)22-23(16-5-4-6-16)27-29(24(22)26-18)19-7-2-1-3-8-19;1-6-2-4-7-5-3-6;1-2(3)4;3-2(4,5)1(6)7;;/h4-6,10-11,16,18-19,22H,7-9,12-15,17H2,1-3H3,(H,35,36);2*2-4,8-9,14,17-18,21H,5-7,10-13,15H2,1H3,(H,33,34);1-3,7-8,13,16-17,20,25H,4-6,9-12,14H2;2-5H2,1H3;1H3;(H,6,7);;1H2/q;;;-1;;;;+1;/p-1/t19-,22+;2*18-,21+;17-,20+;;;;;/m1101...../s1
• InChIKey: CXQKKVKCNCVEDR-GOXHIRCISA-M
• XLogP: 14.40
• TPSA: 443.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2170.90
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide?

The IUPAC name of sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide (CID 162117661) is sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide.

What is the SMILES notation for sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide?

The canonical SMILES for sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide is CC(=O)Cl.CC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.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.CN1CCOCC1.O=C(O)C(F)(F)F.O=[C-]c1cc(N2CC[C@@H]3NCC[C@@H]3C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.[Na+].[OH-].

What is the InChIKey of sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide?

The InChIKey is CXQKKVKCNCVEDR-GOXHIRCISA-M. The full InChI is InChI=1S/C29H35N5O4.2C26H29N5O3.C24H26N5O.C5H11NO.C2H3ClO.C2HF3O2.Na.H2O/c1-29(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;2*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;30-15-18-13-21(28-12-10-20-17(14-28)9-11-25-20)22-23(16-5-4-6-16)27-29(24(22)26-18)19-7-2-1-3-8-19;1-6-2-4-7-5-3-6;1-2(3)4;3-2(4,5)1(6)7;;/h4-6,10-11,16,18-19,22H,7-9,12-15,17H2,1-3H3,(H,35,36);2*2-4,8-9,14,17-18,21H,5-7,10-13,15H2,1H3,(H,33,34);1-3,7-8,13,16-17,20,25H,4-6,9-12,14H2;2-5H2,1H3;1H3;(H,6,7);;1H2/q;;;-1;;;;+1;/p-1/t19-,22+;2*18-,21+;17-,20+;;;;;/m1101...../s1.

What are the key properties of sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide?

sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide has a molecular weight of 2170.90 g/mol, XLogP of 14.40, 16 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-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;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;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;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide is sourced from PubChem (CID 162117661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).