4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C23H20F4N6O2 — CID 154891214

IUPAC4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(Cc1ccncc1)Nc1nccc(-c2cnn(-c3ccccc3F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN6.C2HF3O2/c1-15(12-16-6-9-23-10-7-16)26-21-24-11-8-19(27-21)17-13-25-28(14-17)20-5-3-2-4-18(20)22;3-2(4,5)1(6)7/h2-11,13-15H,12H2,1H3,(H,24,26,27);(H,6,7)
InChIKeyRCIKXGJGCGXCBD-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.54
Rot. Bonds6

About 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154891214) has the molecular formula C23H20F4N6O2 and a molecular weight of 488.45 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154891214
Molecular FormulaC23H20F4N6O2
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(Cc1ccncc1)Nc1nccc(-c2cnn(-c3ccccc3F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN6.C2HF3O2/c1-15(12-16-6-9-23-10-7-16)26-21-24-11-8-19(27-21)17-13-25-28(14-17)20-5-3-2-4-18(20)22;3-2(4,5)1(6)7/h2-11,13-15H,12H2,1H3,(H,24,26,27);(H,6,7)
InChIKeyRCIKXGJGCGXCBD-UHFFFAOYSA-N
XLogP4.54
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154891214) is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CC(Cc1ccncc1)Nc1nccc(-c2cnn(-c3ccccc3F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RCIKXGJGCGXCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6.C2HF3O2/c1-15(12-16-6-9-23-10-7-16)26-21-24-11-8-19(27-21)17-13-25-28(14-17)20-5-3-2-4-18(20)22;3-2(4,5)1(6)7/h2-11,13-15H,12H2,1H3,(H,24,26,27);(H,6,7).
What are the key properties of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 488.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).