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

C20H22F2N6O3S — CID 53071518

IUPAC4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cnn(C(F)F)c4C)CC3)ncn2)cc1
InChIInChI=1S/C20H22F2N6O3S/c1-14-18(12-25-28(14)20(21)22)32(29,30)27-9-7-26(8-10-27)19-11-17(23-13-24-19)15-3-5-16(31-2)6-4-15/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyNGWHQOCNGKEWML-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.56
Rot. Bonds6

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

4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine (PubChem CID 53071518) 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-(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
PubChem CID53071518
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cnn(C(F)F)c4C)CC3)ncn2)cc1
InChIInChI=1S/C20H22F2N6O3S/c1-14-18(12-25-28(14)20(21)22)32(29,30)27-9-7-26(8-10-27)19-11-17(23-13-24-19)15-3-5-16(31-2)6-4-15/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyNGWHQOCNGKEWML-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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Related Compounds

6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
CID 137796292
(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155518443
(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155529277
(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155536553
2-[3-Difluoromethyl-5-(2-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10111401
2-[3-Difluoromethyl-5-(3-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10135415
2-[5-(3-Fluoro-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10158760
2-[5-(2-Fluoro-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10158761
5-Methanesulfonyl-2-[5-(4-methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-pyridine
CID 12972729
2-[3-Difluoromethyl-5-(4-methoxy-3-methyl-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 18624101
5-Methanesulfonyl-2-[5-(4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-pyridine
CID 18624120
4-((3-(4-(Trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)benzene-sulfonamide
CID 25103806

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine (CID 53071518) is 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine is COc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cnn(C(F)F)c4C)CC3)ncn2)cc1.
What is the InChIKey of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine?
The InChIKey is NGWHQOCNGKEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-14-18(12-25-28(14)20(21)22)32(29,30)27-9-7-26(8-10-27)19-11-17(23-13-24-19)15-3-5-16(31-2)6-4-15/h3-6,11-13,20H,7-10H2,1-2H3.
What are the key properties of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine?
4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(4-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-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 53071518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).