N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

C17H11F3N6O3S — CID 122588977

IUPACN-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2ccnc(C#N)c2)s1
InChIInChI=1S/C17H11F3N6O3S/c1-28-14-10(15(29-2)24-7-23-14)13(27)26-16-25-12(17(18,19)20)11(30-16)8-3-4-22-9(5-8)6-21/h3-5,7H,1-2H3,(H,25,26,27)
InChIKeyBIFGTRYUCWZDGZ-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.16
Rot. Bonds5

About N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (PubChem CID 122588977) has the molecular formula C17H11F3N6O3S and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
PubChem CID122588977
Molecular FormulaC17H11F3N6O3S
Molecular Weight436.38 g/mol
Exact Mass436.06
IUPAC NameN-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2ccnc(C#N)c2)s1
InChIInChI=1S/C17H11F3N6O3S/c1-28-14-10(15(29-2)24-7-23-14)13(27)26-16-25-12(17(18,19)20)11(30-16)8-3-4-22-9(5-8)6-21/h3-5,7H,1-2H3,(H,25,26,27)
InChIKeyBIFGTRYUCWZDGZ-UHFFFAOYSA-N
XLogP3.16
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The IUPAC name of N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (CID 122588977) is N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2ccnc(C#N)c2)s1.
What is the InChIKey of N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The InChIKey is BIFGTRYUCWZDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O3S/c1-28-14-10(15(29-2)24-7-23-14)13(27)26-16-25-12(17(18,19)20)11(30-16)8-3-4-22-9(5-8)6-21/h3-5,7H,1-2H3,(H,25,26,27).
What are the key properties of N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide has a molecular weight of 436.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 122588977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).