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

C28H25F4N7O2 — CID 118393637

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N4CCNCC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H25F4N7O2/c1-38-10-7-22(37-38)18-13-19(21(29)14-20(18)28(30,31)32)27(41)35-23-16-34-24(15-25(40)39-11-8-33-9-12-39)36-26(23)17-5-3-2-4-6-17/h2-7,10,13-14,16,33H,8-9,11-12,15H2,1H3,(H,35,41)
InChIKeyULFNVHRWSFTPHS-UHFFFAOYSA-N
MW567.55 g/mol
LogP3.93
Rot. Bonds6

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393637) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393637
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N4CCNCC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H25F4N7O2/c1-38-10-7-22(37-38)18-13-19(21(29)14-20(18)28(30,31)32)27(41)35-23-16-34-24(15-25(40)39-11-8-33-9-12-39)36-26(23)17-5-3-2-4-6-17/h2-7,10,13-14,16,33H,8-9,11-12,15H2,1H3,(H,35,41)
InChIKeyULFNVHRWSFTPHS-UHFFFAOYSA-N
XLogP3.93
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393637) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N4CCNCC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ULFNVHRWSFTPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c1-38-10-7-22(37-38)18-13-19(21(29)14-20(18)28(30,31)32)27(41)35-23-16-34-24(15-25(40)39-11-8-33-9-12-39)36-26(23)17-5-3-2-4-6-17/h2-7,10,13-14,16,33H,8-9,11-12,15H2,1H3,(H,35,41).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 567.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 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-oxo-2-piperazin-1-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).