N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

C114H130F18N20O17 — CID 161291608

About N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (PubChem CID 161291608) has the molecular formula C114H130F18N20O17 and a molecular weight of 2394.38 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
• PubChem CID: 161291608
• Molecular Formula: C114H130F18N20O17
• Molecular Weight: 2394.38 g/mol
• Exact Mass: 2392.96
• IUPAC Name: N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CCOC(=O)[C@H]1CCCN1c1ccc2c(C(=O)CC3CCNCC3)[nH]nc2n1.Cc1ccc(Cn2nc(COCc3ccncc3)c3ccc(N4CCCCCC4)nc32)cc1.Cc1ccc(Cn2nc(NC(=O)C3CCCCC3)c3ccc(N4CCCCCC4)nc32)cc1.Cc1ccc(Cn2nc(NC(=O)c3ccccc3)c3ccc(N4CCCCCC4)nc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H35N5O.C27H29N5O.C27H31N5O.C20H27N5O3.C3H3F3O.5C2HF3O2/c2*1-20-11-13-21(14-12-20)19-32-26-23(15-16-24(28-26)31-17-7-2-3-8-18-31)25(30-32)29-27(33)22-9-5-4-6-10-22;1-21-6-8-22(9-7-21)18-32-27-24(10-11-26(29-27)31-16-4-2-3-5-17-31)25(30-32)20-33-19-23-12-14-28-15-13-23;1-2-28-20(27)15-4-3-11-25(15)17-6-5-14-18(23-24-19(14)22-17)16(26)12-13-7-9-21-10-8-13;1-2(7)3(4,5)6;5*3-2(4,5)1(6)7/h11-16,22H,2-10,17-19H2,1H3,(H,29,30,33);4-6,9-16H,2-3,7-8,17-19H2,1H3,(H,29,30,33);6-15H,2-5,16-20H2,1H3;5-6,13,15,21H,2-4,7-12H2,1H3,(H,22,23,24);1H3;5*(H,6,7)/t;;;15-;;;;;;/m...1....../s1
• InChIKey: VZSNYEBYZYWQHW-BLKFLGMXSA-N
• XLogP: 22.75
• TPSA: 485.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.38
LogP ≤ 5	22.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The IUPAC name of N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (CID 161291608) is N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

What is the SMILES notation for N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The canonical SMILES for N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CCOC(=O)[C@H]1CCCN1c1ccc2c(C(=O)CC3CCNCC3)[nH]nc2n1.Cc1ccc(Cn2nc(COCc3ccncc3)c3ccc(N4CCCCCC4)nc32)cc1.Cc1ccc(Cn2nc(NC(=O)C3CCCCC3)c3ccc(N4CCCCCC4)nc32)cc1.Cc1ccc(Cn2nc(NC(=O)c3ccccc3)c3ccc(N4CCCCCC4)nc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The InChIKey is VZSNYEBYZYWQHW-BLKFLGMXSA-N. The full InChI is InChI=1S/C27H35N5O.C27H29N5O.C27H31N5O.C20H27N5O3.C3H3F3O.5C2HF3O2/c2*1-20-11-13-21(14-12-20)19-32-26-23(15-16-24(28-26)31-17-7-2-3-8-18-31)25(30-32)29-27(33)22-9-5-4-6-10-22;1-21-6-8-22(9-7-21)18-32-27-24(10-11-26(29-27)31-16-4-2-3-5-17-31)25(30-32)20-33-19-23-12-14-28-15-13-23;1-2-28-20(27)15-4-3-11-25(15)17-6-5-14-18(23-24-19(14)22-17)16(26)12-13-7-9-21-10-8-13;1-2(7)3(4,5)6;5*3-2(4,5)1(6)7/h11-16,22H,2-10,17-19H2,1H3,(H,29,30,33);4-6,9-16H,2-3,7-8,17-19H2,1H3,(H,29,30,33);6-15H,2-5,16-20H2,1H3;5-6,13,15,21H,2-4,7-12H2,1H3,(H,22,23,24);1H3;5*(H,6,7)/t;;;15-;;;;;;/m...1....../s1.

What are the key properties of N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one has a molecular weight of 2394.38 g/mol, XLogP of 22.75, 23 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]benzamide;N-[6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]cyclohexanecarboxamide;6-(azepan-1-yl)-1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethoxymethyl)pyrazolo[3,4-b]pyridine;ethyl (2R)-1-[3-(2-piperidin-4-ylacetyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 161291608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).