4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid

C31H32F3N3O6 — CID 44528322

About 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid

4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44528322) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 44528322
• Molecular Formula: C31H32F3N3O6
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.22
• IUPAC Name: 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N3O4.C2HF3O2/c1-18(2)24-15-19(7-8-22(24)29(33)34)21-9-10-30-28-25(21)16-26(31-28)23-6-4-5-20(27(23)35-3)17-32-11-13-36-14-12-32;3-2(4,5)1(6)7/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,30,31)(H,33,34);(H,6,7)
• InChIKey: WNMUWZWDBOZWLE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 44528322) is 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid is COc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WNMUWZWDBOZWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4.C2HF3O2/c1-18(2)24-15-19(7-8-22(24)29(33)34)21-9-10-30-28-25(21)16-26(31-28)23-6-4-5-20(27(23)35-3)17-32-11-13-36-14-12-32;3-2(4,5)1(6)7/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,30,31)(H,33,34);(H,6,7).

What are the key properties of 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 599.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).