1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C21H19F3N6OS — CID 159321547

IUPAC1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCc1nc2c(C(C)C)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C21H19F3N6OS/c1-11(2)17-14(10-26-20-18(17)29-12(3)32-20)8-15(31)6-13-7-16(21(22,23)24)19(25-9-13)30-27-4-5-28-30/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyLDVFXZRMCKWSLU-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.47
Rot. Bonds6

About 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 159321547) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID159321547
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCc1nc2c(C(C)C)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C21H19F3N6OS/c1-11(2)17-14(10-26-20-18(17)29-12(3)32-20)8-15(31)6-13-7-16(21(22,23)24)19(25-9-13)30-27-4-5-28-30/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyLDVFXZRMCKWSLU-UHFFFAOYSA-N
XLogP4.47
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 159321547) is 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is Cc1nc2c(C(C)C)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is LDVFXZRMCKWSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-11(2)17-14(10-26-20-18(17)29-12(3)32-20)8-15(31)6-13-7-16(21(22,23)24)19(25-9-13)30-27-4-5-28-30/h4-5,7,9-11H,6,8H2,1-3H3.
What are the key properties of 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 460.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 159321547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).