N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H16F4N6O — CID 118393465

IUPACN-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC#N)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H16F4N6O/c1-34-10-8-19(33-34)15-11-16(18(25)12-17(15)24(26,27)28)23(35)31-20-13-30-21(7-9-29)32-22(20)14-5-3-2-4-6-14/h2-6,8,10-13H,7H2,1H3,(H,31,35)
InChIKeyDIYIHSWTDNWYBB-UHFFFAOYSA-N
MW480.43 g/mol
LogP5.02
Rot. Bonds5

About N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393465) has the molecular formula C24H16F4N6O and a molecular weight of 480.43 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393465
Molecular FormulaC24H16F4N6O
Molecular Weight480.43 g/mol
Exact Mass480.13
IUPAC NameN-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC#N)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H16F4N6O/c1-34-10-8-19(33-34)15-11-16(18(25)12-17(15)24(26,27)28)23(35)31-20-13-30-21(7-9-29)32-22(20)14-5-3-2-4-6-14/h2-6,8,10-13H,7H2,1H3,(H,31,35)
InChIKeyDIYIHSWTDNWYBB-UHFFFAOYSA-N
XLogP5.02
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393465) is N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC#N)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is DIYIHSWTDNWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O/c1-34-10-8-19(33-34)15-11-16(18(25)12-17(15)24(26,27)28)23(35)31-20-13-30-21(7-9-29)32-22(20)14-5-3-2-4-6-14/h2-6,8,10-13H,7H2,1H3,(H,31,35).
What are the key properties of N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 480.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).