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

C31H32F3N3O5 — CID 44528324

IUPAC4-[2-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1c(CN2CCCC2)cccc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O3.C2HF3O2/c1-18(2)24-15-19(9-10-22(24)29(33)34)21-11-12-30-28-25(21)16-26(31-28)23-8-6-7-20(27(23)35-3)17-32-13-4-5-14-32;3-2(4,5)1(6)7/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H,30,31)(H,33,34);(H,6,7)
InChIKeyGRJGOBQGYRQQNP-UHFFFAOYSA-N
MW583.61 g/mol
LogP6.96
Rot. Bonds7

About 4-[2-[2-methoxy-3-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44528324) has the molecular formula C31H32F3N3O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is 4-[2-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44528324
Molecular FormulaC31H32F3N3O5
Molecular Weight583.61 g/mol
Exact Mass583.23
IUPAC Name4-[2-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1c(CN2CCCC2)cccc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O3.C2HF3O2/c1-18(2)24-15-19(9-10-22(24)29(33)34)21-11-12-30-28-25(21)16-26(31-28)23-8-6-7-20(27(23)35-3)17-32-13-4-5-14-32;3-2(4,5)1(6)7/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H,30,31)(H,33,34);(H,6,7)
InChIKeyGRJGOBQGYRQQNP-UHFFFAOYSA-N
XLogP6.96
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-3-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 44528324) is 4-[2-[2-methoxy-3-(pyrrolidin-1-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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid is COc1c(CN2CCCC2)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-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GRJGOBQGYRQQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.C2HF3O2/c1-18(2)24-15-19(9-10-22(24)29(33)34)21-11-12-30-28-25(21)16-26(31-28)23-8-6-7-20(27(23)35-3)17-32-13-4-5-14-32;3-2(4,5)1(6)7/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H,30,31)(H,33,34);(H,6,7).
What are the key properties of 4-[2-[2-methoxy-3-(pyrrolidin-1-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-(pyrrolidin-1-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 583.61 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-3-(pyrrolidin-1-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 44528324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).