3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

C22H21F3N6S — CID 67520848

IUPAC3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H21F3N6S/c23-22(24,25)13-30-7-5-16(6-8-30)31-12-15(11-28-31)14-9-17(20(26)27-10-14)21-29-18-3-1-2-4-19(18)32-21/h1-4,9-12,16H,5-8,13H2,(H2,26,27)
InChIKeyBIXNKAXTRJWKKJ-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.00
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 67520848) has the molecular formula C22H21F3N6S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID67520848
Molecular FormulaC22H21F3N6S
Molecular Weight458.51 g/mol
Exact Mass458.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H21F3N6S/c23-22(24,25)13-30-7-5-16(6-8-30)31-12-15(11-28-31)14-9-17(20(26)27-10-14)21-29-18-3-1-2-4-19(18)32-21/h1-4,9-12,16H,5-8,13H2,(H2,26,27)
InChIKeyBIXNKAXTRJWKKJ-UHFFFAOYSA-N
XLogP5.00
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 67520848) is 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is Nc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is BIXNKAXTRJWKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6S/c23-22(24,25)13-30-7-5-16(6-8-30)31-12-15(11-28-31)14-9-17(20(26)27-10-14)21-29-18-3-1-2-4-19(18)32-21/h1-4,9-12,16H,5-8,13H2,(H2,26,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 458.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 67520848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).