5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C20H17F3N6O2S — CID 67521146

IUPAC5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CNC3)c2)cc1-c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N6S.C2HF3O2/c19-17-14(18-23-15-3-1-2-4-16(15)25-18)5-11(6-21-17)12-7-22-24(10-12)13-8-20-9-13;3-2(4,5)1(6)7/h1-7,10,13,20H,8-9H2,(H2,19,21);(H,6,7)
InChIKeyPCUAMJWFGJGHCS-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.58
Rot. Bonds3

About 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67521146) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67521146
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC Name5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CNC3)c2)cc1-c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N6S.C2HF3O2/c19-17-14(18-23-15-3-1-2-4-16(15)25-18)5-11(6-21-17)12-7-22-24(10-12)13-8-20-9-13;3-2(4,5)1(6)7/h1-7,10,13,20H,8-9H2,(H2,19,21);(H,6,7)
InChIKeyPCUAMJWFGJGHCS-UHFFFAOYSA-N
XLogP3.58
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 49806496
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CID 67520460
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CID 67520847
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Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 67521146) is 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CNC3)c2)cc1-c1nc2ccccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PCUAMJWFGJGHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S.C2HF3O2/c19-17-14(18-23-15-3-1-2-4-16(15)25-18)5-11(6-21-17)12-7-22-24(10-12)13-8-20-9-13;3-2(4,5)1(6)7/h1-7,10,13,20H,8-9H2,(H2,19,21);(H,6,7).
What are the key properties of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 462.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67521146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).