methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C20H16F6N4O2S — CID 156850189

IUPACmethyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(C(F)(F)F)nc2)c(C(C)C)s1
InChIInChI=1S/C20H16F6N4O2S/c1-9(2)15-14(10-4-5-13(27-7-10)20(24,25)26)29-18(33-15)30-16-12(17(31)32-3)6-11(8-28-16)19(21,22)23/h4-9H,1-3H3,(H,28,29,30)
InChIKeyPIZGRBIQUFPJIW-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.29
Rot. Bonds5

About methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156850189) has the molecular formula C20H16F6N4O2S and a molecular weight of 490.43 g/mol. Its IUPAC name is methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156850189
Molecular FormulaC20H16F6N4O2S
Molecular Weight490.43 g/mol
Exact Mass490.09
IUPAC Namemethyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(C(F)(F)F)nc2)c(C(C)C)s1
InChIInChI=1S/C20H16F6N4O2S/c1-9(2)15-14(10-4-5-13(27-7-10)20(24,25)26)29-18(33-15)30-16-12(17(31)32-3)6-11(8-28-16)19(21,22)23/h4-9H,1-3H3,(H,28,29,30)
InChIKeyPIZGRBIQUFPJIW-UHFFFAOYSA-N
XLogP6.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156850189) is methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(C(F)(F)F)nc2)c(C(C)C)s1.
What is the InChIKey of methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PIZGRBIQUFPJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2S/c1-9(2)15-14(10-4-5-13(27-7-10)20(24,25)26)29-18(33-15)30-16-12(17(31)32-3)6-11(8-28-16)19(21,22)23/h4-9H,1-3H3,(H,28,29,30).
What are the key properties of methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 490.43 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156850189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).