1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one

C20H15F3N4O2 — CID 158654741

IUPAC1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCOc1ccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)nn1
InChIInChI=1S/C20H15F3N4O2/c1-29-18-6-5-15(25-26-18)11-27-17-8-13(10-24-16(17)9-19(27)28)12-3-2-4-14(7-12)20(21,22)23/h2-8,10H,9,11H2,1H3
InChIKeyIBZKPYRNVPUKCY-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.66
Rot. Bonds4

About 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one

1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 158654741) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID158654741
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCOc1ccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)nn1
InChIInChI=1S/C20H15F3N4O2/c1-29-18-6-5-15(25-26-18)11-27-17-8-13(10-24-16(17)9-19(27)28)12-3-2-4-14(7-12)20(21,22)23/h2-8,10H,9,11H2,1H3
InChIKeyIBZKPYRNVPUKCY-UHFFFAOYSA-N
XLogP3.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 158654741) is 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is COc1ccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)nn1.
What is the InChIKey of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is IBZKPYRNVPUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-29-18-6-5-15(25-26-18)11-27-17-8-13(10-24-16(17)9-19(27)28)12-3-2-4-14(7-12)20(21,22)23/h2-8,10H,9,11H2,1H3.
What are the key properties of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 400.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 158654741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).