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

C26H32F2N4O4 — CID 10074771

IUPACN,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide
SMILESCCCCN(CCCC)C(=O)Cn1nc(C(=O)c2ccc(C(F)(F)CO)nc2)c2ccc(OC)cc21
InChIInChI=1S/C26H32F2N4O4/c1-4-6-12-31(13-7-5-2)23(34)16-32-21-14-19(36-3)9-10-20(21)24(30-32)25(35)18-8-11-22(29-15-18)26(27,28)17-33/h8-11,14-15,33H,4-7,12-13,16-17H2,1-3H3
InChIKeyQHQCHVCZFDKXEA-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.18
Rot. Bonds13

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

N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide (PubChem CID 10074771) has the molecular formula C26H32F2N4O4 and a molecular weight of 502.56 g/mol. Its IUPAC name is N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide
PubChem CID10074771
Molecular FormulaC26H32F2N4O4
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC NameN,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide
SMILESCCCCN(CCCC)C(=O)Cn1nc(C(=O)c2ccc(C(F)(F)CO)nc2)c2ccc(OC)cc21
InChIInChI=1S/C26H32F2N4O4/c1-4-6-12-31(13-7-5-2)23(34)16-32-21-14-19(36-3)9-10-20(21)24(30-32)25(35)18-8-11-22(29-15-18)26(27,28)17-33/h8-11,14-15,33H,4-7,12-13,16-17H2,1-3H3
InChIKeyQHQCHVCZFDKXEA-UHFFFAOYSA-N
XLogP4.18
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide?
The IUPAC name of N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide (CID 10074771) is N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide.
What is the SMILES notation for N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide?
The canonical SMILES for N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide is CCCCN(CCCC)C(=O)Cn1nc(C(=O)c2ccc(C(F)(F)CO)nc2)c2ccc(OC)cc21.
What is the InChIKey of N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide?
The InChIKey is QHQCHVCZFDKXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O4/c1-4-6-12-31(13-7-5-2)23(34)16-32-21-14-19(36-3)9-10-20(21)24(30-32)25(35)18-8-11-22(29-15-18)26(27,28)17-33/h8-11,14-15,33H,4-7,12-13,16-17H2,1-3H3.
What are the key properties of N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide?
N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide has a molecular weight of 502.56 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide is sourced from PubChem (CID 10074771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).