N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide

C21H17F3N6OS — CID 118392420

IUPACN-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCc1csc(-c2cc(C(=O)Nc3cnc(C)nc3-c3cc(C)[nH]n3)ccc2C(F)(F)F)n1
InChIInChI=1S/C21H17F3N6OS/c1-10-6-16(30-29-10)18-17(8-25-12(3)27-18)28-19(31)13-4-5-15(21(22,23)24)14(7-13)20-26-11(2)9-32-20/h4-9H,1-3H3,(H,28,31)(H,29,30)
InChIKeyMYGZASYYHZZXEH-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.19
Rot. Bonds4

About N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide

N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392420) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392420
Molecular FormulaC21H17F3N6OS
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC NameN-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCc1csc(-c2cc(C(=O)Nc3cnc(C)nc3-c3cc(C)[nH]n3)ccc2C(F)(F)F)n1
InChIInChI=1S/C21H17F3N6OS/c1-10-6-16(30-29-10)18-17(8-25-12(3)27-18)28-19(31)13-4-5-15(21(22,23)24)14(7-13)20-26-11(2)9-32-20/h4-9H,1-3H3,(H,28,31)(H,29,30)
InChIKeyMYGZASYYHZZXEH-UHFFFAOYSA-N
XLogP5.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide (CID 118392420) is N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide is Cc1csc(-c2cc(C(=O)Nc3cnc(C)nc3-c3cc(C)[nH]n3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is MYGZASYYHZZXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-10-6-16(30-29-10)18-17(8-25-12(3)27-18)28-19(31)13-4-5-15(21(22,23)24)14(7-13)20-26-11(2)9-32-20/h4-9H,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 458.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).