2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H19F2N3O3 — CID 71452176

IUPAC2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIInChI=1S/C21H19F2N3O3/c1-11-5-15(22)16(23)8-19(11)29-10-12-6-13(20(28-2)9-25-12)18-7-14-17(26-18)3-4-24-21(14)27/h5-9,26H,3-4,10H2,1-2H3,(H,24,27)
InChIKeyFVNNTRZFDXTUGO-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71452176) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71452176
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIInChI=1S/C21H19F2N3O3/c1-11-5-15(22)16(23)8-19(11)29-10-12-6-13(20(28-2)9-25-12)18-7-14-17(26-18)3-4-24-21(14)27/h5-9,26H,3-4,10H2,1-2H3,(H,24,27)
InChIKeyFVNNTRZFDXTUGO-UHFFFAOYSA-N
XLogP3.54
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71452176) is 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O.
What is the InChIKey of 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is FVNNTRZFDXTUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-11-5-15(22)16(23)8-19(11)29-10-12-6-13(20(28-2)9-25-12)18-7-14-17(26-18)3-4-24-21(14)27/h5-9,26H,3-4,10H2,1-2H3,(H,24,27).
What are the key properties of 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 399.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-difluoro-2-methylphenoxy)methyl]-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71452176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).