2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C19H14F6N2O2 — CID 87314562

IUPAC2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H14F6N2O2/c1-10-14(8-16(28)29)13-3-2-6-26-17(13)27(10)9-11-4-5-12(18(20,21)22)7-15(11)19(23,24)25/h2-7H,8-9H2,1H3,(H,28,29)
InChIKeyDEPOPFMYODZFIR-UHFFFAOYSA-N
MW416.32 g/mol
LogP5.06
Rot. Bonds4

About 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 87314562) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID87314562
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H14F6N2O2/c1-10-14(8-16(28)29)13-3-2-6-26-17(13)27(10)9-11-4-5-12(18(20,21)22)7-15(11)19(23,24)25/h2-7H,8-9H2,1H3,(H,28,29)
InChIKeyDEPOPFMYODZFIR-UHFFFAOYSA-N
XLogP5.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 87314562) is 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is DEPOPFMYODZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c1-10-14(8-16(28)29)13-3-2-6-26-17(13)27(10)9-11-4-5-12(18(20,21)22)7-15(11)19(23,24)25/h2-7H,8-9H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 416.32 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 87314562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).