3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H24F2N4O3 — CID 142566526

IUPAC3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1CC(F)F)C(=O)NCC2
InChIInChI=1S/C23H24F2N4O3/c1-31-10-11-32-18-13-26-8-6-15(18)21-22(20-17(29-21)7-9-27-23(20)30)28-16-5-3-2-4-14(16)12-19(24)25/h2-6,8,13,19,28-29H,7,9-12H2,1H3,(H,27,30)
InChIKeyHYKWEBPZLCNCSS-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.94
Rot. Bonds9

About 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566526) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID142566526
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1CC(F)F)C(=O)NCC2
InChIInChI=1S/C23H24F2N4O3/c1-31-10-11-32-18-13-26-8-6-15(18)21-22(20-17(29-21)7-9-27-23(20)30)28-16-5-3-2-4-14(16)12-19(24)25/h2-6,8,13,19,28-29H,7,9-12H2,1H3,(H,27,30)
InChIKeyHYKWEBPZLCNCSS-UHFFFAOYSA-N
XLogP3.94
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566526) is 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1CC(F)F)C(=O)NCC2.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is HYKWEBPZLCNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-31-10-11-32-18-13-26-8-6-15(18)21-22(20-17(29-21)7-9-27-23(20)30)28-16-5-3-2-4-14(16)12-19(24)25/h2-6,8,13,19,28-29H,7,9-12H2,1H3,(H,27,30).
What are the key properties of 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 442.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)anilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).