N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C25H17F4N7O — CID 118392830

IUPACN-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(-c4ncccn4)nn3-c3ccc(F)cc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C25H17F4N7O/c1-35-12-9-20(33-35)18-13-15(3-8-19(18)25(27,28)29)24(37)32-22-14-21(23-30-10-2-11-31-23)34-36(22)17-6-4-16(26)5-7-17/h2-14H,1H3,(H,32,37)
InChIKeyJAXUIDUVQJTDOY-UHFFFAOYSA-N
MW507.45 g/mol
LogP5.14
Rot. Bonds5

About N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392830) has the molecular formula C25H17F4N7O and a molecular weight of 507.45 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392830
Molecular FormulaC25H17F4N7O
Molecular Weight507.45 g/mol
Exact Mass507.14
IUPAC NameN-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(-c4ncccn4)nn3-c3ccc(F)cc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C25H17F4N7O/c1-35-12-9-20(33-35)18-13-15(3-8-19(18)25(27,28)29)24(37)32-22-14-21(23-30-10-2-11-31-23)34-36(22)17-6-4-16(26)5-7-17/h2-14H,1H3,(H,32,37)
InChIKeyJAXUIDUVQJTDOY-UHFFFAOYSA-N
XLogP5.14
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392830) is N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(-c4ncccn4)nn3-c3ccc(F)cc3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is JAXUIDUVQJTDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O/c1-35-12-9-20(33-35)18-13-15(3-8-19(18)25(27,28)29)24(37)32-22-14-21(23-30-10-2-11-31-23)34-36(22)17-6-4-16(26)5-7-17/h2-14H,1H3,(H,32,37).
What are the key properties of N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 507.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-pyrimidin-2-ylpyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).