2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide

C28H36F2N4O4 — CID 10346909

IUPAC2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)N(CCC(C)C)CCC(C)C)c2c1
InChIInChI=1S/C28H36F2N4O4/c1-18(2)10-12-33(13-11-19(3)4)25(36)16-34-23-14-21(38-5)7-8-22(23)26(32-34)27(37)20-6-9-24(31-15-20)28(29,30)17-35/h6-9,14-15,18-19,35H,10-13,16-17H2,1-5H3
InChIKeyJPBWXNYHZASOJO-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.68
Rot. Bonds13

About 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide

2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide (PubChem CID 10346909) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide
PubChem CID10346909
Molecular FormulaC28H36F2N4O4
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)N(CCC(C)C)CCC(C)C)c2c1
InChIInChI=1S/C28H36F2N4O4/c1-18(2)10-12-33(13-11-19(3)4)25(36)16-34-23-14-21(38-5)7-8-22(23)26(32-34)27(37)20-6-9-24(31-15-20)28(29,30)17-35/h6-9,14-15,18-19,35H,10-13,16-17H2,1-5H3
InChIKeyJPBWXNYHZASOJO-UHFFFAOYSA-N
XLogP4.68
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide?
The IUPAC name of 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide (CID 10346909) is 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide?
The canonical SMILES for 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide is COc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)N(CCC(C)C)CCC(C)C)c2c1.
What is the InChIKey of 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide?
The InChIKey is JPBWXNYHZASOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O4/c1-18(2)10-12-33(13-11-19(3)4)25(36)16-34-23-14-21(38-5)7-8-22(23)26(32-34)27(37)20-6-9-24(31-15-20)28(29,30)17-35/h6-9,14-15,18-19,35H,10-13,16-17H2,1-5H3.
What are the key properties of 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide?
2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide has a molecular weight of 530.62 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide is sourced from PubChem (CID 10346909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).