N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C26H17F3N6O3S — CID 44580372

IUPACN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2s1
InChIInChI=1S/C26H17F3N6O3S/c1-14(36)33-25-35-23-20(6-4-7-21(23)39-25)38-22-12-18(31-13-32-22)16-9-8-15(26(27,28)29)11-19(16)34-24(37)17-5-2-3-10-30-17/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyRKVAKQWDEYOSMI-UHFFFAOYSA-N
MW550.52 g/mol
LogP6.17
Rot. Bonds6

About N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide

N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 44580372) has the molecular formula C26H17F3N6O3S and a molecular weight of 550.52 g/mol. Its IUPAC name is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID44580372
Molecular FormulaC26H17F3N6O3S
Molecular Weight550.52 g/mol
Exact Mass550.10
IUPAC NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2s1
InChIInChI=1S/C26H17F3N6O3S/c1-14(36)33-25-35-23-20(6-4-7-21(23)39-25)38-22-12-18(31-13-32-22)16-9-8-15(26(27,28)29)11-19(16)34-24(37)17-5-2-3-10-30-17/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyRKVAKQWDEYOSMI-UHFFFAOYSA-N
XLogP6.17
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 44580372) is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2s1.
What is the InChIKey of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is RKVAKQWDEYOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O3S/c1-14(36)33-25-35-23-20(6-4-7-21(23)39-25)38-22-12-18(31-13-32-22)16-9-8-15(26(27,28)29)11-19(16)34-24(37)17-5-2-3-10-30-17/h2-13H,1H3,(H,34,37)(H,33,35,36).
What are the key properties of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 44580372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).