1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C25H23F3N6O — CID 20626218

IUPAC1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C25H23F3N6O/c1-15(35)34-12-10-16(11-13-34)21-14-22(31-24-18-7-3-5-9-20(18)32-33-24)30-23(29-21)17-6-2-4-8-19(17)25(26,27)28/h2-9,14,16H,10-13H2,1H3,(H2,29,30,31,32,33)
InChIKeyYJZNCLZHGROCCT-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.51
Rot. Bonds4

About 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 20626218) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID20626218
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C25H23F3N6O/c1-15(35)34-12-10-16(11-13-34)21-14-22(31-24-18-7-3-5-9-20(18)32-33-24)30-23(29-21)17-6-2-4-8-19(17)25(26,27)28/h2-9,14,16H,10-13H2,1H3,(H2,29,30,31,32,33)
InChIKeyYJZNCLZHGROCCT-UHFFFAOYSA-N
XLogP5.51
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 20626218) is 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is YJZNCLZHGROCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-15(35)34-12-10-16(11-13-34)21-14-22(31-24-18-7-3-5-9-20(18)32-33-24)30-23(29-21)17-6-2-4-8-19(17)25(26,27)28/h2-9,14,16H,10-13H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 480.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 20626218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).