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

C28H24F4N6O3 — CID 118393462

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N4CCOCC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H24F4N6O3/c1-37-8-7-22(36-37)18-13-19(21(29)14-20(18)28(30,31)32)27(40)34-23-16-33-24(15-25(39)38-9-11-41-12-10-38)35-26(23)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,34,40)
InChIKeyUFISWWXFLOKLIT-UHFFFAOYSA-N
MW568.53 g/mol
LogP4.36
Rot. Bonds6

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393462) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393462
Molecular FormulaC28H24F4N6O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N4CCOCC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H24F4N6O3/c1-37-8-7-22(36-37)18-13-19(21(29)14-20(18)28(30,31)32)27(40)34-23-16-33-24(15-25(39)38-9-11-41-12-10-38)35-26(23)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,34,40)
InChIKeyUFISWWXFLOKLIT-UHFFFAOYSA-N
XLogP4.36
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393462) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N4CCOCC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is UFISWWXFLOKLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-37-8-7-22(36-37)18-13-19(21(29)14-20(18)28(30,31)32)27(40)34-23-16-33-24(15-25(39)38-9-11-41-12-10-38)35-26(23)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,34,40).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 568.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-yl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).