4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine

C20H22F2N6O3S — CID 53071558

IUPAC4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cnn(C(F)F)c4C)CC3)ncn2)c1
InChIInChI=1S/C20H22F2N6O3S/c1-14-18(12-25-28(14)20(21)22)32(29,30)27-8-6-26(7-9-27)19-11-17(23-13-24-19)15-4-3-5-16(10-15)31-2/h3-5,10-13,20H,6-9H2,1-2H3
InChIKeyQXBSSDLKFKUKQZ-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.56
Rot. Bonds6

About 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine

4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (PubChem CID 53071558) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
PubChem CID53071558
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cnn(C(F)F)c4C)CC3)ncn2)c1
InChIInChI=1S/C20H22F2N6O3S/c1-14-18(12-25-28(14)20(21)22)32(29,30)27-8-6-26(7-9-27)19-11-17(23-13-24-19)15-4-3-5-16(10-15)31-2/h3-5,10-13,20H,6-9H2,1-2H3
InChIKeyQXBSSDLKFKUKQZ-UHFFFAOYSA-N
XLogP2.56
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (CID 53071558) is 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is COc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cnn(C(F)F)c4C)CC3)ncn2)c1.
What is the InChIKey of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The InChIKey is QXBSSDLKFKUKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-14-18(12-25-28(14)20(21)22)32(29,30)27-8-6-26(7-9-27)19-11-17(23-13-24-19)15-4-3-5-16(10-15)31-2/h3-5,10-13,20H,6-9H2,1-2H3.
What are the key properties of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine has a molecular weight of 464.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is sourced from PubChem (CID 53071558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).