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

C22H23FN4O4 — CID 142566552

IUPAC3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2
InChIInChI=1S/C22H23FN4O4/c1-29-10-11-31-17-12-24-8-6-13(17)19-20(18-15(26-19)7-9-25-22(18)28)27-16-5-3-4-14(23)21(16)30-2/h3-6,8,12,26-27H,7,9-11H2,1-2H3,(H,25,28)
InChIKeyRTNKDYCENDJQOW-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.28
Rot. Bonds8

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

3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566552) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID142566552
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2
InChIInChI=1S/C22H23FN4O4/c1-29-10-11-31-17-12-24-8-6-13(17)19-20(18-15(26-19)7-9-25-22(18)28)27-16-5-3-4-14(23)21(16)30-2/h3-6,8,12,26-27H,7,9-11H2,1-2H3,(H,25,28)
InChIKeyRTNKDYCENDJQOW-UHFFFAOYSA-N
XLogP3.28
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566552) is 3-(3-fluoro-2-methoxyanilino)-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-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2.
What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is RTNKDYCENDJQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-29-10-11-31-17-12-24-8-6-13(17)19-20(18-15(26-19)7-9-25-22(18)28)27-16-5-3-4-14(23)21(16)30-2/h3-6,8,12,26-27H,7,9-11H2,1-2H3,(H,25,28).
What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 426.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).