4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

C26H28F3N5O3 — CID 44526242

About 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 44526242) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 44526242
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccnc3[nH]c(-c4cccc(CNC5CCC(O)CC5)c4)cc23)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O.C2HF3O2/c1-29-15-18(14-27-29)21-9-10-25-24-22(21)12-23(28-24)17-4-2-3-16(11-17)13-26-19-5-7-20(30)8-6-19;3-2(4,5)1(6)7/h2-4,9-12,14-15,19-20,26,30H,5-8,13H2,1H3,(H,25,28);(H,6,7)
• InChIKey: MYGYJWOTWQMAFN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 44526242) is 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccnc3[nH]c(-c4cccc(CNC5CCC(O)CC5)c4)cc23)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is MYGYJWOTWQMAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.C2HF3O2/c1-29-15-18(14-27-29)21-9-10-25-24-22(21)12-23(28-24)17-4-2-3-16(11-17)13-26-19-5-7-20(30)8-6-19;3-2(4,5)1(6)7/h2-4,9-12,14-15,19-20,26,30H,5-8,13H2,1H3,(H,25,28);(H,6,7).

What are the key properties of 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 515.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).