4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide

C23H23F4N5O2S — CID 145239665

IUPAC4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
SMILESCC(=O)N1CCN(S(=O)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C23H23F4N5O2S/c1-15(33)30-7-9-31(10-8-30)35(34)32(19-4-2-3-18(24)12-19)14-17-6-5-16(11-20(17)25)21-13-22(23(26)27)29-28-21/h2-6,11-12,23H,7-10,13-14H2,1H3
InChIKeyNIFUALXFDYBVLW-UHFFFAOYSA-N
MW509.53 g/mol
LogP3.53
Rot. Bonds7

About 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide

4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide (PubChem CID 145239665) has the molecular formula C23H23F4N5O2S and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide.

Molecular Properties

Compound Name4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
PubChem CID145239665
Molecular FormulaC23H23F4N5O2S
Molecular Weight509.53 g/mol
Exact Mass509.15
IUPAC Name4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
SMILESCC(=O)N1CCN(S(=O)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C23H23F4N5O2S/c1-15(33)30-7-9-31(10-8-30)35(34)32(19-4-2-3-18(24)12-19)14-17-6-5-16(11-20(17)25)21-13-22(23(26)27)29-28-21/h2-6,11-12,23H,7-10,13-14H2,1H3
InChIKeyNIFUALXFDYBVLW-UHFFFAOYSA-N
XLogP3.53
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)ethenyl]aniline
CID 145239479
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
CID 145239862
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine
CID 145239829
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
CID 145239759
acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
CID 171513980
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-ethylsulfanyl-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]aniline;ethane
CID 145238794
N-(3-chloro-2-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 171832088
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
CID 171514138
1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
CID 169107049

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide?
The IUPAC name of 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide (CID 145239665) is 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide.
What is the SMILES notation for 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide?
The canonical SMILES for 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide is CC(=O)N1CCN(S(=O)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide?
The InChIKey is NIFUALXFDYBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O2S/c1-15(33)30-7-9-31(10-8-30)35(34)32(19-4-2-3-18(24)12-19)14-17-6-5-16(11-20(17)25)21-13-22(23(26)27)29-28-21/h2-6,11-12,23H,7-10,13-14H2,1H3.
What are the key properties of 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide?
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide has a molecular weight of 509.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide is sourced from PubChem (CID 145239665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).