2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C46H47F3N10O6S2 — CID 159298588

About 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 159298588) has the molecular formula C46H47F3N10O6S2 and a molecular weight of 957.07 g/mol. Its IUPAC name is 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 159298588
• Molecular Formula: C46H47F3N10O6S2
• Molecular Weight: 957.07 g/mol
• Exact Mass: 956.31
• IUPAC Name: 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccn(Cc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)n1.Cc1ccnn1Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C22H23N5O2S.C2HF3O2/c1-16-8-11-24-27(16)15-18-14-21-20(9-10-23-22(21)25-18)17-4-6-19(7-5-17)30(28,29)26-12-2-3-13-26;1-16-9-13-26(25-16)15-18-14-21-20(8-10-23-22(21)24-18)17-4-6-19(7-5-17)30(28,29)27-11-2-3-12-27;3-2(4,5)1(6)7/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25);4-10,13-14H,2-3,11-12,15H2,1H3,(H,23,24);(H,6,7)
• InChIKey: WGNRBMGWVGCXLJ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 205.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.07
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 159298588) is 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is Cc1ccn(Cc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)n1.Cc1ccnn1Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is WGNRBMGWVGCXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N5O2S.C2HF3O2/c1-16-8-11-24-27(16)15-18-14-21-20(9-10-23-22(21)25-18)17-4-6-19(7-5-17)30(28,29)26-12-2-3-13-26;1-16-9-13-26(25-16)15-18-14-21-20(8-10-23-22(21)24-18)17-4-6-19(7-5-17)30(28,29)27-11-2-3-12-27;3-2(4,5)1(6)7/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25);4-10,13-14H,2-3,11-12,15H2,1H3,(H,23,24);(H,6,7).

What are the key properties of 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 957.07 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159298588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).