1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

C22H22BrF2N3O4 — CID 58793791

IUPAC1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)C(C)(C)C)c2c1Br
InChIInChI=1S/C22H22BrF2N3O4/c1-21(2,3)16(30)10-28-19-13(6-7-14(32-4)17(19)23)18(27-28)20(31)12-5-8-15(26-9-12)22(24,25)11-29/h5-9,29H,10-11H2,1-4H3
InChIKeyJZOLLKHGQPZEBN-UHFFFAOYSA-N
MW510.34 g/mol
LogP4.13
Rot. Bonds7

About 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 58793791) has the molecular formula C22H22BrF2N3O4 and a molecular weight of 510.34 g/mol. Its IUPAC name is 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID58793791
Molecular FormulaC22H22BrF2N3O4
Molecular Weight510.34 g/mol
Exact Mass509.08
IUPAC Name1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)C(C)(C)C)c2c1Br
InChIInChI=1S/C22H22BrF2N3O4/c1-21(2,3)16(30)10-28-19-13(6-7-14(32-4)17(19)23)18(27-28)20(31)12-5-8-15(26-9-12)22(24,25)11-29/h5-9,29H,10-11H2,1-4H3
InChIKeyJZOLLKHGQPZEBN-UHFFFAOYSA-N
XLogP4.13
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (CID 58793791) is 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)C(C)(C)C)c2c1Br.
What is the InChIKey of 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is JZOLLKHGQPZEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N3O4/c1-21(2,3)16(30)10-28-19-13(6-7-14(32-4)17(19)23)18(27-28)20(31)12-5-8-15(26-9-12)22(24,25)11-29/h5-9,29H,10-11H2,1-4H3.
What are the key properties of 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 510.34 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58793791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).