2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid

C17H12F4N2O2 — CID 66907247

IUPAC2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid
SMILESO=C(O)Cc1cc2ccc(C(F)(F)F)nc2n1Cc1cccc(F)c1
InChIInChI=1S/C17H12F4N2O2/c18-12-3-1-2-10(6-12)9-23-13(8-15(24)25)7-11-4-5-14(17(19,20)21)22-16(11)23/h1-7H,8-9H2,(H,24,25)
InChIKeyBIAXRMHSJBIRQD-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.87
Rot. Bonds4

About 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid

2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid (PubChem CID 66907247) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid
PubChem CID66907247
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid
SMILESO=C(O)Cc1cc2ccc(C(F)(F)F)nc2n1Cc1cccc(F)c1
InChIInChI=1S/C17H12F4N2O2/c18-12-3-1-2-10(6-12)9-23-13(8-15(24)25)7-11-4-5-14(17(19,20)21)22-16(11)23/h1-7H,8-9H2,(H,24,25)
InChIKeyBIAXRMHSJBIRQD-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90214685
2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
CID 115068562
1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 91262595
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78852267
5-fluoro-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine;propanoic acid
CID 66907523
1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 84756268
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
2-[2-amino-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118703990
1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid (CID 66907247) is 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid is O=C(O)Cc1cc2ccc(C(F)(F)F)nc2n1Cc1cccc(F)c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid?
The InChIKey is BIAXRMHSJBIRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c18-12-3-1-2-10(6-12)9-23-13(8-15(24)25)7-11-4-5-14(17(19,20)21)22-16(11)23/h1-7H,8-9H2,(H,24,25).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid?
2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid has a molecular weight of 352.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid is sourced from PubChem (CID 66907247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).