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

C28H24F4N6O3 — CID 118411435

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

2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118411435) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 118411435
• Molecular Formula: C28H24F4N6O3
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NC4CC(O)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C28H24F4N6O3/c1-38-8-7-22(37-38)18-11-19(21(29)12-20(18)28(30,31)32)27(41)35-23-14-33-24(13-25(40)34-16-9-17(39)10-16)36-26(23)15-5-3-2-4-6-15/h2-8,11-12,14,16-17,39H,9-10,13H2,1H3,(H,34,40)(H,35,41)
• InChIKey: DBBRJLNKLCTTPE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118411435) is 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NC4CC(O)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is DBBRJLNKLCTTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-38-8-7-22(37-38)18-11-19(21(29)12-20(18)28(30,31)32)27(41)35-23-14-33-24(13-25(40)34-16-9-17(39)10-16)36-26(23)15-5-3-2-4-6-15/h2-8,11-12,14,16-17,39H,9-10,13H2,1H3,(H,34,40)(H,35,41).

What are the key properties of 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 568.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).