3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C21H18F4N6S — CID 67520656

IUPAC3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2c(C(F)(F)F)ccc(F)c2s1
InChIInChI=1S/C21H18F4N6S/c22-16-2-1-15(21(23,24)25)17-18(16)32-20(30-17)14-7-11(8-28-19(14)26)12-9-29-31(10-12)13-3-5-27-6-4-13/h1-2,7-10,13,27H,3-6H2,(H2,26,28)
InChIKeyGDLRPCIRPLAIQC-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.89
Rot. Bonds3

About 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 67520656) has the molecular formula C21H18F4N6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID67520656
Molecular FormulaC21H18F4N6S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2c(C(F)(F)F)ccc(F)c2s1
InChIInChI=1S/C21H18F4N6S/c22-16-2-1-15(21(23,24)25)17-18(16)32-20(30-17)14-7-11(8-28-19(14)26)12-9-29-31(10-12)13-3-5-27-6-4-13/h1-2,7-10,13,27H,3-6H2,(H2,26,28)
InChIKeyGDLRPCIRPLAIQC-UHFFFAOYSA-N
XLogP4.89
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 67520656) is 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2c(C(F)(F)F)ccc(F)c2s1.
What is the InChIKey of 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is GDLRPCIRPLAIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6S/c22-16-2-1-15(21(23,24)25)17-18(16)32-20(30-17)14-7-11(8-28-19(14)26)12-9-29-31(10-12)13-3-5-27-6-4-13/h1-2,7-10,13,27H,3-6H2,(H2,26,28).
What are the key properties of 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 462.48 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 67520656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).