1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H24F3N7O — CID 20626220

IUPAC1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1
InChIInChI=1S/C25H24F3N7O/c1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36/h3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33)
InChIKeySRKVPBVFMRYILE-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 20626220) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID20626220
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1
InChIInChI=1S/C25H24F3N7O/c1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36/h3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33)
InChIKeySRKVPBVFMRYILE-UHFFFAOYSA-N
XLogP4.76
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 20626220) is 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1.
What is the InChIKey of 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is SRKVPBVFMRYILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36/h3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 495.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20626220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).