6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C20H18F3N3O4 — CID 44545193

IUPAC6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C20H18F3N3O4/c21-20(22,23)30-14-6-4-13(5-7-14)26-17(27)8-3-12-10-16(25-18(12)26)19(28)24-11-15-2-1-9-29-15/h3-8,10,15,25H,1-2,9,11H2,(H,24,28)
InChIKeyMERSMXLHLMMLGR-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.13
Rot. Bonds5

About 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 44545193) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID44545193
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C20H18F3N3O4/c21-20(22,23)30-14-6-4-13(5-7-14)26-17(27)8-3-12-10-16(25-18(12)26)19(28)24-11-15-2-1-9-29-15/h3-8,10,15,25H,1-2,9,11H2,(H,24,28)
InChIKeyMERSMXLHLMMLGR-UHFFFAOYSA-N
XLogP3.13
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide 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 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 44545193) is 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NCC1CCCO1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is MERSMXLHLMMLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c21-20(22,23)30-14-6-4-13(5-7-14)26-17(27)8-3-12-10-16(25-18(12)26)19(28)24-11-15-2-1-9-29-15/h3-8,10,15,25H,1-2,9,11H2,(H,24,28).
What are the key properties of 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 44545193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).