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

C27H25F3N4OS — CID 171514049

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
SMILESC=C(N1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(-c2ccco2)c1
InChIInChI=1S/C27H25F3N4OS/c1-18(33-9-12-36-13-10-33)34(22-5-2-4-20(14-22)26-6-3-11-35-26)17-21-8-7-19(15-23(21)28)24-16-25(27(29)30)32-31-24/h2-8,11,14-15,27H,1,9-10,12-13,16-17H2
InChIKeyKVALDQXJPPAVQX-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.43
Rot. Bonds8

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

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline (PubChem CID 171514049) has the molecular formula C27H25F3N4OS and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
PubChem CID171514049
Molecular FormulaC27H25F3N4OS
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
SMILESC=C(N1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(-c2ccco2)c1
InChIInChI=1S/C27H25F3N4OS/c1-18(33-9-12-36-13-10-33)34(22-5-2-4-20(14-22)26-6-3-11-35-26)17-21-8-7-19(15-23(21)28)24-16-25(27(29)30)32-31-24/h2-8,11,14-15,27H,1,9-10,12-13,16-17H2
InChIKeyKVALDQXJPPAVQX-UHFFFAOYSA-N
XLogP6.43
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.43
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-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 167496945
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]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
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-phenylthiane-4-carboxamide
CID 171514138
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 169106972
N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
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
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
CID 145239665
3-chloro-N-[3-[4-(1-cyclopropylethenyl)piperazin-1-yl]prop-1-en-2-yl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline;1-(1-cyclopropylethenyl)piperazine;methane
CID 145239614

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline (CID 171514049) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline is C=C(N1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(-c2ccco2)c1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline?
The InChIKey is KVALDQXJPPAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4OS/c1-18(33-9-12-36-13-10-33)34(22-5-2-4-20(14-22)26-6-3-11-35-26)17-21-8-7-19(15-23(21)28)24-16-25(27(29)30)32-31-24/h2-8,11,14-15,27H,1,9-10,12-13,16-17H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline has a molecular weight of 510.59 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline is sourced from PubChem (CID 171514049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).