4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline

C29H29F2N5S — CID 169106972

IUPAC4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline
SMILESC=C(N1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C29H29F2N5S/c1-21(35-13-15-37-16-14-35)36(26-11-7-23(8-12-26)17-22-5-3-2-4-6-22)20-25-10-9-24(19-32-25)27-18-28(29(30)31)34-33-27/h2-12,19,29H,1,13-18,20H2
InChIKeyOEFCHOUMRWANFA-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.01
Rot. Bonds9

About 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline

4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline (PubChem CID 169106972) has the molecular formula C29H29F2N5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline.

Molecular Properties

Compound Name4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline
PubChem CID169106972
Molecular FormulaC29H29F2N5S
Molecular Weight517.65 g/mol
Exact Mass517.21
IUPAC Name4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline
SMILESC=C(N1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C29H29F2N5S/c1-21(35-13-15-37-16-14-35)36(26-11-7-23(8-12-26)17-22-5-3-2-4-6-22)20-25-10-9-24(19-32-25)27-18-28(29(30)31)34-33-27/h2-12,19,29H,1,13-18,20H2
InChIKeyOEFCHOUMRWANFA-UHFFFAOYSA-N
XLogP6.01
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
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-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane
CID 145239765
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-phenylthiane-4-carboxamide
CID 171514138
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
CID 145238318
N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
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-(difluoromethyl)-5-(4-ethylphenyl)-4H-pyrazole
CID 169107092
4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
CID 145238582
3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
CID 145239193
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 167496945

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline?
The IUPAC name of 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline (CID 169106972) is 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline.
What is the SMILES notation for 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline?
The canonical SMILES for 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline is C=C(N1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline?
The InChIKey is OEFCHOUMRWANFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5S/c1-21(35-13-15-37-16-14-35)36(26-11-7-23(8-12-26)17-22-5-3-2-4-6-22)20-25-10-9-24(19-32-25)27-18-28(29(30)31)34-33-27/h2-12,19,29H,1,13-18,20H2.
What are the key properties of 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline?
4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline has a molecular weight of 517.65 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline is sourced from PubChem (CID 169106972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).