2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid

C24H24F3N7O2 — CID 118227135

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N7.C2HF3O2/c1-28-14-19(12-26-28)16-3-2-4-17(9-16)22-24-10-18(11-25-22)20-13-27-29(15-20)21-5-7-23-8-6-21;3-2(4,5)1(6)7/h2-4,9-15,21,23H,5-8H2,1H3;(H,6,7)
InChIKeyMZFYOAZGCDNBJS-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.97
Rot. Bonds4

About 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 118227135) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID118227135
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N7.C2HF3O2/c1-28-14-19(12-26-28)16-3-2-4-17(9-16)22-24-10-18(11-25-22)20-13-27-29(15-20)21-5-7-23-8-6-21;3-2(4,5)1(6)7/h2-4,9-15,21,23H,5-8H2,1H3;(H,6,7)
InChIKeyMZFYOAZGCDNBJS-UHFFFAOYSA-N
XLogP3.97
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid (CID 118227135) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is MZFYOAZGCDNBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7.C2HF3O2/c1-28-14-19(12-26-28)16-3-2-4-17(9-16)22-24-10-18(11-25-22)20-13-27-29(15-20)21-5-7-23-8-6-21;3-2(4,5)1(6)7/h2-4,9-15,21,23H,5-8H2,1H3;(H,6,7).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 499.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118227135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).