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

C39H50ClF4N7 — CID 145239614

IUPAC3-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
SMILESC.C=C(C1CC1)N1CCN(CC(=C)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2ccc(F)c(Cl)c2)CC1.C=C(C1CC1)N1CCNCC1
InChIInChI=1S/C29H30ClF4N5.C9H16N2.CH4/c1-18(16-37-9-11-38(12-10-37)19(2)20-3-4-20)39(23-7-8-25(31)24(30)14-23)17-22-6-5-21(13-26(22)32)27-15-28(29(33)34)36-35-27;1-8(9-2-3-9)11-6-4-10-5-7-11;/h5-8,13-14,20,29H,1-4,9-12,15-17H2;9-10H,1-7H2;1H4
InChIKeyIZLSTCZDGSVOLE-UHFFFAOYSA-N
MW728.32 g/mol
LogP7.95
Rot. Bonds12

About 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

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 (PubChem CID 145239614) has the molecular formula C39H50ClF4N7 and a molecular weight of 728.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID145239614
Molecular FormulaC39H50ClF4N7
Molecular Weight728.32 g/mol
Exact Mass727.38
IUPAC Name3-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
SMILESC.C=C(C1CC1)N1CCN(CC(=C)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2ccc(F)c(Cl)c2)CC1.C=C(C1CC1)N1CCNCC1
InChIInChI=1S/C29H30ClF4N5.C9H16N2.CH4/c1-18(16-37-9-11-38(12-10-37)19(2)20-3-4-20)39(23-7-8-25(31)24(30)14-23)17-22-6-5-21(13-26(22)32)27-15-28(29(33)34)36-35-27;1-8(9-2-3-9)11-6-4-10-5-7-11;/h5-8,13-14,20,29H,1-4,9-12,15-17H2;9-10H,1-7H2;1H4
InChIKeyIZLSTCZDGSVOLE-UHFFFAOYSA-N
XLogP7.95
TPSA49.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.32
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline
CID 145239129
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
N-(3-chloro-2-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 171832088
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-piperazin-1-ylacetamide
CID 126544959
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-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
CID 167496824
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-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
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]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C(C1CC1)N1CCN(CC(=C)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2ccc(F)c(Cl)c2)CC1.C=C(C1CC1)N1CCNCC1.
What is the InChIKey of 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?
The InChIKey is IZLSTCZDGSVOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF4N5.C9H16N2.CH4/c1-18(16-37-9-11-38(12-10-37)19(2)20-3-4-20)39(23-7-8-25(31)24(30)14-23)17-22-6-5-21(13-26(22)32)27-15-28(29(33)34)36-35-27;1-8(9-2-3-9)11-6-4-10-5-7-11;/h5-8,13-14,20,29H,1-4,9-12,15-17H2;9-10H,1-7H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 728.32 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).