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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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91809176
2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
CID 118139251
4-methyl-N-(3-(3-methyl-1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030532
4-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030714
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235861
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156760492
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393402
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393852
N-(1$#8243;,5-dimethyl-1H,1$#8243;H-3,1'':3'',4$#8243;-terpyrazol-5''-yl)-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 145866428
4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
US10030016, Example 273
CID 68160568
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392493

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).