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

C21H20F2N4O3 — CID 122442106

IUPAC3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1ccc(F)c(F)c1)C(=O)NCC2
InChIInChI=1S/C21H20F2N4O3/c1-29-8-9-30-17-11-24-6-4-13(17)19-20(18-16(27-19)5-7-25-21(18)28)26-12-2-3-14(22)15(23)10-12/h2-4,6,10-11,26-27H,5,7-9H2,1H3,(H,25,28)
InChIKeyWTGWYNSJAFEUEL-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.41
Rot. Bonds7

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

3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 122442106) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID122442106
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1ccc(F)c(F)c1)C(=O)NCC2
InChIInChI=1S/C21H20F2N4O3/c1-29-8-9-30-17-11-24-6-4-13(17)19-20(18-16(27-19)5-7-25-21(18)28)26-12-2-3-14(22)15(23)10-12/h2-4,6,10-11,26-27H,5,7-9H2,1H3,(H,25,28)
InChIKeyWTGWYNSJAFEUEL-UHFFFAOYSA-N
XLogP3.41
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.41
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-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 122442106) is 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1ccc(F)c(F)c1)C(=O)NCC2.
What is the InChIKey of 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is WTGWYNSJAFEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-29-8-9-30-17-11-24-6-4-13(17)19-20(18-16(27-19)5-7-25-21(18)28)26-12-2-3-14(22)15(23)10-12/h2-4,6,10-11,26-27H,5,7-9H2,1H3,(H,25,28).
What are the key properties of 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 414.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 122442106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).