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

C21H19F3N6S — CID 67520885

IUPAC5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C21H19F3N6S/c22-21(23,24)16-2-1-3-17-18(16)29-20(31-17)15-8-12(9-27-19(15)25)13-10-28-30(11-13)14-4-6-26-7-5-14/h1-3,8-11,14,26H,4-7H2,(H2,25,27)
InChIKeyQCMKNSFFDUNICS-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.75
Rot. Bonds3

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

5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine (PubChem CID 67520885) has the molecular formula C21H19F3N6S and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine
PubChem CID67520885
Molecular FormulaC21H19F3N6S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C21H19F3N6S/c22-21(23,24)16-2-1-3-17-18(16)29-20(31-17)15-8-12(9-27-19(15)25)13-10-28-30(11-13)14-4-6-26-7-5-14/h1-3,8-11,14,26H,4-7H2,(H2,25,27)
InChIKeyQCMKNSFFDUNICS-UHFFFAOYSA-N
XLogP4.75
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 44448073
CID 44448073
CID 44448078
CID 44448078
CID 44448082
CID 44448082
CID 44448083
CID 44448083
CID 44448084
CID 44448084
CID 45485197
CID 45485197
CID 45485205
CID 45485205
CID 45485230
CID 45485230
CID 70978791
CID 70978791
CID 44448076
CID 44448076
CID 127035516
CID 127035516
CID 66768432
CID 66768432

Frequently Asked Questions

What is the IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine?
The IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine (CID 67520885) is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine?
The canonical SMILES for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine?
The InChIKey is QCMKNSFFDUNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6S/c22-21(23,24)16-2-1-3-17-18(16)29-20(31-17)15-8-12(9-27-19(15)25)13-10-28-30(11-13)14-4-6-26-7-5-14/h1-3,8-11,14,26H,4-7H2,(H2,25,27).
What are the key properties of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine?
5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine has a molecular weight of 444.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 67520885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).