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

C18H14F4N2O2 — CID 66908093

IUPAC3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2nc(C(F)(F)F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H14F4N2O2/c19-12-3-1-2-11(8-12)10-24-13(4-7-17(25)26)9-14-15(24)5-6-16(23-14)18(20,21)22/h1-3,5-6,8-9H,4,7,10H2,(H,25,26)
InChIKeyPWLYHHPNXRDYNG-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.26
Rot. Bonds5

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

3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid (PubChem CID 66908093) has the molecular formula C18H14F4N2O2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
PubChem CID66908093
Molecular FormulaC18H14F4N2O2
Molecular Weight366.31 g/mol
Exact Mass366.10
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2nc(C(F)(F)F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H14F4N2O2/c19-12-3-1-2-11(8-12)10-24-13(4-7-17(25)26)9-14-15(24)5-6-16(23-14)18(20,21)22/h1-3,5-6,8-9H,4,7,10H2,(H,25,26)
InChIKeyPWLYHHPNXRDYNG-UHFFFAOYSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid (CID 66908093) is 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid is O=C(O)CCc1cc2nc(C(F)(F)F)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The InChIKey is PWLYHHPNXRDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2/c19-12-3-1-2-11(8-12)10-24-13(4-7-17(25)26)9-14-15(24)5-6-16(23-14)18(20,21)22/h1-3,5-6,8-9H,4,7,10H2,(H,25,26).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid has a molecular weight of 366.31 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 66908093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).