(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone

C20H10Cl2F3N3O2 — CID 170669790

IUPAC(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2cncc(C(F)(F)F)c2)cc1Cl)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C20H10Cl2F3N3O2/c21-15-3-4-27-19-17(15)14(9-28-19)18(29)13-2-1-11(6-16(13)22)30-12-5-10(7-26-8-12)20(23,24)25/h1-9H,(H,27,28)
InChIKeyCHEUIIVELXCZSH-UHFFFAOYSA-N
MW452.22 g/mol
LogP6.31
Rot. Bonds4

About (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone

(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone (PubChem CID 170669790) has the molecular formula C20H10Cl2F3N3O2 and a molecular weight of 452.22 g/mol. Its IUPAC name is (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
PubChem CID170669790
Molecular FormulaC20H10Cl2F3N3O2
Molecular Weight452.22 g/mol
Exact Mass451.01
IUPAC Name(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2cncc(C(F)(F)F)c2)cc1Cl)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C20H10Cl2F3N3O2/c21-15-3-4-27-19-17(15)14(9-28-19)18(29)13-2-1-11(6-16(13)22)30-12-5-10(7-26-8-12)20(23,24)25/h1-9H,(H,27,28)
InChIKeyCHEUIIVELXCZSH-UHFFFAOYSA-N
XLogP6.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.22
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone (CID 170669790) is (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone is O=C(c1ccc(Oc2cncc(C(F)(F)F)c2)cc1Cl)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
The InChIKey is CHEUIIVELXCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F3N3O2/c21-15-3-4-27-19-17(15)14(9-28-19)18(29)13-2-1-11(6-16(13)22)30-12-5-10(7-26-8-12)20(23,24)25/h1-9H,(H,27,28).
What are the key properties of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone has a molecular weight of 452.22 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 170669790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).