4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide

C17H17F3N6O3S — CID 122588986

IUPAC4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cnn(C(C)C)c2)s1
InChIInChI=1S/C17H17F3N6O3S/c1-8(2)26-6-9(5-23-26)11-12(17(18,19)20)24-16(30-11)25-13(27)10-14(28-3)21-7-22-15(10)29-4/h5-8H,1-4H3,(H,24,25,27)
InChIKeyZZBULLCRKRMWGK-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.67
Rot. Bonds6

About 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide

4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 122588986) has the molecular formula C17H17F3N6O3S and a molecular weight of 442.42 g/mol. Its IUPAC name is 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
PubChem CID122588986
Molecular FormulaC17H17F3N6O3S
Molecular Weight442.42 g/mol
Exact Mass442.10
IUPAC Name4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cnn(C(C)C)c2)s1
InChIInChI=1S/C17H17F3N6O3S/c1-8(2)26-6-9(5-23-26)11-12(17(18,19)20)24-16(30-11)25-13(27)10-14(28-3)21-7-22-15(10)29-4/h5-8H,1-4H3,(H,24,25,27)
InChIKeyZZBULLCRKRMWGK-UHFFFAOYSA-N
XLogP3.67
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide (CID 122588986) is 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cnn(C(C)C)c2)s1.
What is the InChIKey of 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is ZZBULLCRKRMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3S/c1-8(2)26-6-9(5-23-26)11-12(17(18,19)20)24-16(30-11)25-13(27)10-14(28-3)21-7-22-15(10)29-4/h5-8H,1-4H3,(H,24,25,27).
What are the key properties of 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-N-[5-(1-propan-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122588986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).