3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane

C23H28ClF2N5S — CID 145238681

IUPAC3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
SMILESCC.FC(F)C1=NN=C(c2ccc(CN(SC3CCNCC3)c3cccc(Cl)c3)nc2)C1
InChIInChI=1S/C21H22ClF2N5S.C2H6/c22-15-2-1-3-17(10-15)29(30-18-6-8-25-9-7-18)13-16-5-4-14(12-26-16)19-11-20(21(23)24)28-27-19;1-2/h1-5,10,12,18,21,25H,6-9,11,13H2;1-2H3
InChIKeyBERSZVXPVIUTSZ-UHFFFAOYSA-N
MW480.03 g/mol
LogP5.98
Rot. Bonds7

About 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane

3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane (PubChem CID 145238681) has the molecular formula C23H28ClF2N5S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane.

Molecular Properties

Compound Name3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
PubChem CID145238681
Molecular FormulaC23H28ClF2N5S
Molecular Weight480.03 g/mol
Exact Mass479.17
IUPAC Name3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
SMILESCC.FC(F)C1=NN=C(c2ccc(CN(SC3CCNCC3)c3cccc(Cl)c3)nc2)C1
InChIInChI=1S/C21H22ClF2N5S.C2H6/c22-15-2-1-3-17(10-15)29(30-18-6-8-25-9-7-18)13-16-5-4-14(12-26-16)19-11-20(21(23)24)28-27-19;1-2/h1-5,10,12,18,21,25H,6-9,11,13H2;1-2H3
InChIKeyBERSZVXPVIUTSZ-UHFFFAOYSA-N
XLogP5.98
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
CID 145239199
N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
CID 145238854
3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
CID 145239193
N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane
CID 145239405
3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline
CID 145239348
4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
CID 145238582
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane
CID 145238534
1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine
CID 145239018
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
CID 145238318
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline
CID 145239175
1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
CID 169107049
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane?
The IUPAC name of 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane (CID 145238681) is 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane.
What is the SMILES notation for 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane?
The canonical SMILES for 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane is CC.FC(F)C1=NN=C(c2ccc(CN(SC3CCNCC3)c3cccc(Cl)c3)nc2)C1.
What is the InChIKey of 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane?
The InChIKey is BERSZVXPVIUTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5S.C2H6/c22-15-2-1-3-17(10-15)29(30-18-6-8-25-9-7-18)13-16-5-4-14(12-26-16)19-11-20(21(23)24)28-27-19;1-2/h1-5,10,12,18,21,25H,6-9,11,13H2;1-2H3.
What are the key properties of 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane?
3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane has a molecular weight of 480.03 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane is sourced from PubChem (CID 145238681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).