2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C17H15F3N2O3 — CID 11688914

IUPAC2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1cc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)o1
InChIInChI=1S/C17H15F3N2O3/c1-9-6-11(15(25-9)17(18,19)20)8-22-10(2)13(7-14(23)24)12-4-3-5-21-16(12)22/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeySDMJEKWSZNSQCU-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.94
Rot. Bonds4

About 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11688914) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11688914
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1cc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)o1
InChIInChI=1S/C17H15F3N2O3/c1-9-6-11(15(25-9)17(18,19)20)8-22-10(2)13(7-14(23)24)12-4-3-5-21-16(12)22/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeySDMJEKWSZNSQCU-UHFFFAOYSA-N
XLogP3.94
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 23582412
2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11507937
2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 139409294
2-[1-[(4-aminophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11673768
2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219287
methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 142613619
2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 16749864
2-[2-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11566711
2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219856
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 23627404
2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11545911

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11688914) is 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1cc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)o1.
What is the InChIKey of 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is SDMJEKWSZNSQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-9-6-11(15(25-9)17(18,19)20)8-22-10(2)13(7-14(23)24)12-4-3-5-21-16(12)22/h3-6H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 352.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).