2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

C27H26F2N6O2 — CID 71571965

IUPAC2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C(F)F)cc4)cc3-c3ccccc3)CC2)ncn1
InChIInChI=1S/C27H26F2N6O2/c1-37-25-16-24(30-18-31-25)33-11-13-34(14-12-33)26(36)17-35-23(20-5-3-2-4-6-20)15-22(32-35)19-7-9-21(10-8-19)27(28)29/h2-10,15-16,18,27H,11-14,17H2,1H3
InChIKeyWTKVAKCKLUOUAE-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.30
Rot. Bonds7

About 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71571965) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71571965
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C(F)F)cc4)cc3-c3ccccc3)CC2)ncn1
InChIInChI=1S/C27H26F2N6O2/c1-37-25-16-24(30-18-31-25)33-11-13-34(14-12-33)26(36)17-35-23(20-5-3-2-4-6-20)15-22(32-35)19-7-9-21(10-8-19)27(28)29/h2-10,15-16,18,27H,11-14,17H2,1H3
InChIKeyWTKVAKCKLUOUAE-UHFFFAOYSA-N
XLogP4.30
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 71586583
CID 71586583
CID 118069191
CID 118069191
CID 170730793
CID 170730793
CID 56652420
CID 56652420
CID 59564421
CID 59564421
CID 59716594
CID 59716594
CID 66747988
CID 66747988
CID 71053893
CID 71053893
CID 71565465
CID 71565465
CID 71571854
CID 71571854
CID 71571966
CID 71571966
CID 71572182
CID 71572182

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 71571965) is 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C(F)F)cc4)cc3-c3ccccc3)CC2)ncn1.
What is the InChIKey of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is WTKVAKCKLUOUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-37-25-16-24(30-18-31-25)33-11-13-34(14-12-33)26(36)17-35-23(20-5-3-2-4-6-20)15-22(32-35)19-7-9-21(10-8-19)27(28)29/h2-10,15-16,18,27H,11-14,17H2,1H3.
What are the key properties of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 504.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71571965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).