3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H25FN4O4 — CID 142566490

IUPAC3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOC(C)(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1O)C(=O)NCC2
InChIInChI=1S/C23H25FN4O4/c1-23(2,31-3)12-32-17-11-25-9-7-13(17)19-20(18-15(27-19)8-10-26-22(18)30)28-16-6-4-5-14(24)21(16)29/h4-7,9,11,27-29H,8,10,12H2,1-3H3,(H,26,30)
InChIKeyWRXGJVWKGJSYQK-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.75
Rot. Bonds7

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

3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566490) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID142566490
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOC(C)(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1O)C(=O)NCC2
InChIInChI=1S/C23H25FN4O4/c1-23(2,31-3)12-32-17-11-25-9-7-13(17)19-20(18-15(27-19)8-10-26-22(18)30)28-16-6-4-5-14(24)21(16)29/h4-7,9,11,27-29H,8,10,12H2,1-3H3,(H,26,30)
InChIKeyWRXGJVWKGJSYQK-UHFFFAOYSA-N
XLogP3.75
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566490) is 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COC(C)(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1O)C(=O)NCC2.
What is the InChIKey of 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is WRXGJVWKGJSYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-23(2,31-3)12-32-17-11-25-9-7-13(17)19-20(18-15(27-19)8-10-26-22(18)30)28-16-6-4-5-14(24)21(16)29/h4-7,9,11,27-29H,8,10,12H2,1-3H3,(H,26,30).
What are the key properties of 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 440.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-hydroxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).