3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid

C27H24F3N5O4 — CID 117074744

IUPAC3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)Nc4cccc(C)n4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N5O2.C2HF3O2/c1-17-6-3-8-19(12-17)13-24(31)28-21-15-26-30(16-21)22-10-5-9-20(14-22)25(32)29-23-11-4-7-18(2)27-23;3-2(4,5)1(6)7/h3-12,14-16H,13H2,1-2H3,(H,28,31)(H,27,29,32);(H,6,7)
InChIKeyHAEIPYIPLDMXTR-UHFFFAOYSA-N
MW539.51 g/mol
LogP4.95
Rot. Bonds6

About 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid

3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074744) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID117074744
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)Nc4cccc(C)n4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N5O2.C2HF3O2/c1-17-6-3-8-19(12-17)13-24(31)28-21-15-26-30(16-21)22-10-5-9-20(14-22)25(32)29-23-11-4-7-18(2)27-23;3-2(4,5)1(6)7/h3-12,14-16H,13H2,1-2H3,(H,28,31)(H,27,29,32);(H,6,7)
InChIKeyHAEIPYIPLDMXTR-UHFFFAOYSA-N
XLogP4.95
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid (CID 117074744) is 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid is Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)Nc4cccc(C)n4)c3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HAEIPYIPLDMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.C2HF3O2/c1-17-6-3-8-19(12-17)13-24(31)28-21-15-26-30(16-21)22-10-5-9-20(14-22)25(32)29-23-11-4-7-18(2)27-23;3-2(4,5)1(6)7/h3-12,14-16H,13H2,1-2H3,(H,28,31)(H,27,29,32);(H,6,7).
What are the key properties of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).