2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

C26H21FN6O3S — CID 137408497

IUPAC2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESCc1nn(C)cc1-c1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc2c1
InChIInChI=1S/C26H21FN6O3S/c1-14-18(13-33(2)32-14)16-6-8-22-20(12-16)30-26(37-22)31-23(34)11-15-5-7-21(19(27)10-15)36-25-17(24(28)35)4-3-9-29-25/h3-10,12-13H,11H2,1-2H3,(H2,28,35)(H,30,31,34)
InChIKeyMYKHUDZQUJTSEB-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 137408497) has the molecular formula C26H21FN6O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
PubChem CID137408497
Molecular FormulaC26H21FN6O3S
Molecular Weight516.56 g/mol
Exact Mass516.14
IUPAC Name2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESCc1nn(C)cc1-c1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc2c1
InChIInChI=1S/C26H21FN6O3S/c1-14-18(13-33(2)32-14)16-6-8-22-20(12-16)30-26(37-22)31-23(34)11-15-5-7-21(19(27)10-15)36-25-17(24(28)35)4-3-9-29-25/h3-10,12-13H,11H2,1-2H3,(H2,28,35)(H,30,31,34)
InChIKeyMYKHUDZQUJTSEB-UHFFFAOYSA-N
XLogP4.61
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (CID 137408497) is 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is Cc1nn(C)cc1-c1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc2c1.
What is the InChIKey of 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is MYKHUDZQUJTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S/c1-14-18(13-33(2)32-14)16-6-8-22-20(12-16)30-26(37-22)31-23(34)11-15-5-7-21(19(27)10-15)36-25-17(24(28)35)4-3-9-29-25/h3-10,12-13H,11H2,1-2H3,(H2,28,35)(H,30,31,34).
What are the key properties of 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137408497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).