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

C22H23Cl2F3N6S — CID 67520847

IUPAC3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H21F3N6S.2ClH/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);2*1H
InChIKeyRKDFUYCNSWGJHS-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.85
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;dihydrochloride

3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride (PubChem CID 67520847) has the molecular formula C22H23Cl2F3N6S and a molecular weight of 531.44 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;dihydrochloride.

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;dihydrochloride
PubChem CID67520847
Molecular FormulaC22H23Cl2F3N6S
Molecular Weight531.44 g/mol
Exact Mass530.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H21F3N6S.2ClH/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);2*1H
InChIKeyRKDFUYCNSWGJHS-UHFFFAOYSA-N
XLogP5.85
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.85
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;dihydrochloride?
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;dihydrochloride (CID 67520847) is 3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is RKDFUYCNSWGJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6S.2ClH/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);2*1H.
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;dihydrochloride?
3-(1,3-benzothiazol-2-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride has a molecular weight of 531.44 g/mol, XLogP of 5.85, 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;dihydrochloride is sourced from PubChem (CID 67520847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).