2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide

C20H20F2N4O2S — CID 56555522

IUPAC2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(-c2cc(NC(=O)C(NC(=O)c3c(F)cccc3F)C(C)C)n[nH]2)s1
InChIInChI=1S/C20H20F2N4O2S/c1-10(2)18(24-19(27)17-12(21)5-4-6-13(17)22)20(28)23-16-9-14(25-26-16)15-8-7-11(3)29-15/h4-10,18H,1-3H3,(H,24,27)(H2,23,25,26,28)
InChIKeyZPANTROLPZMVDQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.12
Rot. Bonds6

About 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 56555522) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID56555522
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(-c2cc(NC(=O)C(NC(=O)c3c(F)cccc3F)C(C)C)n[nH]2)s1
InChIInChI=1S/C20H20F2N4O2S/c1-10(2)18(24-19(27)17-12(21)5-4-6-13(17)22)20(28)23-16-9-14(25-26-16)15-8-7-11(3)29-15/h4-10,18H,1-3H3,(H,24,27)(H2,23,25,26,28)
InChIKeyZPANTROLPZMVDQ-UHFFFAOYSA-N
XLogP4.12
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide (CID 56555522) is 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide is Cc1ccc(-c2cc(NC(=O)C(NC(=O)c3c(F)cccc3F)C(C)C)n[nH]2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is ZPANTROLPZMVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-10(2)18(24-19(27)17-12(21)5-4-6-13(17)22)20(28)23-16-9-14(25-26-16)15-8-7-11(3)29-15/h4-10,18H,1-3H3,(H,24,27)(H2,23,25,26,28).
What are the key properties of 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 418.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56555522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).