N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide

C24H28F2N4O4 — CID 10005112

IUPACN-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cn1nc(C(=O)c2ccc(C(F)(F)CO)nc2)c2ccc(OC)cc21
InChIInChI=1S/C24H28F2N4O4/c1-4-6-11-29(5-2)21(32)14-30-19-12-17(34-3)8-9-18(19)22(28-30)23(33)16-7-10-20(27-13-16)24(25,26)15-31/h7-10,12-13,31H,4-6,11,14-15H2,1-3H3
InChIKeyBHCABJLKBIPHDL-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.40
Rot. Bonds11

About N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide

N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide (PubChem CID 10005112) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide
PubChem CID10005112
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC NameN-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cn1nc(C(=O)c2ccc(C(F)(F)CO)nc2)c2ccc(OC)cc21
InChIInChI=1S/C24H28F2N4O4/c1-4-6-11-29(5-2)21(32)14-30-19-12-17(34-3)8-9-18(19)22(28-30)23(33)16-7-10-20(27-13-16)24(25,26)15-31/h7-10,12-13,31H,4-6,11,14-15H2,1-3H3
InChIKeyBHCABJLKBIPHDL-UHFFFAOYSA-N
XLogP3.40
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide?
The IUPAC name of N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide (CID 10005112) is N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide?
The canonical SMILES for N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide is CCCCN(CC)C(=O)Cn1nc(C(=O)c2ccc(C(F)(F)CO)nc2)c2ccc(OC)cc21.
What is the InChIKey of N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide?
The InChIKey is BHCABJLKBIPHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-4-6-11-29(5-2)21(32)14-30-19-12-17(34-3)8-9-18(19)22(28-30)23(33)16-7-10-20(27-13-16)24(25,26)15-31/h7-10,12-13,31H,4-6,11,14-15H2,1-3H3.
What are the key properties of N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide?
N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide has a molecular weight of 474.51 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 10005112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).