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

C24H22F3N7O — CID 20626216

IUPAC1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCNC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)C1
InChIInChI=1S/C24H22F3N7O/c1-14(35)34-11-10-28-20(13-34)19-12-21(31-23-16-7-3-5-9-18(16)32-33-23)30-22(29-19)15-6-2-4-8-17(15)24(25,26)27/h2-9,12,20,28H,10-11,13H2,1H3,(H2,29,30,31,32,33)
InChIKeyPZBMHOVNCZHPGW-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.28
Rot. Bonds4

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

1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 20626216) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID20626216
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCNC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)C1
InChIInChI=1S/C24H22F3N7O/c1-14(35)34-11-10-28-20(13-34)19-12-21(31-23-16-7-3-5-9-18(16)32-33-23)30-22(29-19)15-6-2-4-8-17(15)24(25,26)27/h2-9,12,20,28H,10-11,13H2,1H3,(H2,29,30,31,32,33)
InChIKeyPZBMHOVNCZHPGW-UHFFFAOYSA-N
XLogP4.28
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 20626216) is 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCNC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)C1.
What is the InChIKey of 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PZBMHOVNCZHPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-14(35)34-11-10-28-20(13-34)19-12-21(31-23-16-7-3-5-9-18(16)32-33-23)30-22(29-19)15-6-2-4-8-17(15)24(25,26)27/h2-9,12,20,28H,10-11,13H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 481.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20626216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).