N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine

C22H23F3N7+ — CID 142128278

IUPACN-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine
SMILESFC(F)(F)c1ccccc1C1=[NH+]C(N2CCNCC2)CC(Nc2n[nH]c3ccccc23)=N1
InChIInChI=1S/C22H22F3N7/c23-22(24,25)16-7-3-1-5-14(16)20-27-18(13-19(29-20)32-11-9-26-10-12-32)28-21-15-6-2-4-8-17(15)30-31-21/h1-8,19,26H,9-13H2,(H2,27,28,29,30,31)/p+1
InChIKeyHHFVYFHRNGZDCO-UHFFFAOYSA-O
MW442.47 g/mol
LogP1.55
Rot. Bonds3

About N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine

N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine (PubChem CID 142128278) has the molecular formula C22H23F3N7+ and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine
PubChem CID142128278
Molecular FormulaC22H23F3N7+
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC NameN-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine
SMILESFC(F)(F)c1ccccc1C1=[NH+]C(N2CCNCC2)CC(Nc2n[nH]c3ccccc23)=N1
InChIInChI=1S/C22H22F3N7/c23-22(24,25)16-7-3-1-5-14(16)20-27-18(13-19(29-20)32-11-9-26-10-12-32)28-21-15-6-2-4-8-17(15)30-31-21/h1-8,19,26H,9-13H2,(H2,27,28,29,30,31)/p+1
InChIKeyHHFVYFHRNGZDCO-UHFFFAOYSA-O
XLogP1.55
TPSA82.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine?
The IUPAC name of N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine (CID 142128278) is N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine is FC(F)(F)c1ccccc1C1=[NH+]C(N2CCNCC2)CC(Nc2n[nH]c3ccccc23)=N1.
What is the InChIKey of N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine?
The InChIKey is HHFVYFHRNGZDCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22F3N7/c23-22(24,25)16-7-3-1-5-14(16)20-27-18(13-19(29-20)32-11-9-26-10-12-32)28-21-15-6-2-4-8-17(15)30-31-21/h1-8,19,26H,9-13H2,(H2,27,28,29,30,31)/p+1.
What are the key properties of N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine?
N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine has a molecular weight of 442.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-3-ium-6-yl]-1H-indazol-3-amine is sourced from PubChem (CID 142128278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).