N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline

C32H32F3N7 — CID 167496945

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
SMILESC=C(N1CCN(C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(-c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C32H32F3N7/c1-21(41-13-11-39(2)12-14-41)42(20-25-8-7-24(17-28(25)33)29-18-30(32(34)35)38-37-29)27-6-4-5-22(16-27)23-9-10-31-26(15-23)19-36-40(31)3/h4-10,15-17,19,32H,1,11-14,18,20H2,2-3H3
InChIKeyVGEKKZJANYHLRU-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.92
Rot. Bonds8

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline (PubChem CID 167496945) has the molecular formula C32H32F3N7 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
PubChem CID167496945
Molecular FormulaC32H32F3N7
Molecular Weight571.65 g/mol
Exact Mass571.27
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
SMILESC=C(N1CCN(C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(-c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C32H32F3N7/c1-21(41-13-11-39(2)12-14-41)42(20-25-8-7-24(17-28(25)33)29-18-30(32(34)35)38-37-29)27-6-4-5-22(16-27)23-9-10-31-26(15-23)19-36-40(31)3/h4-10,15-17,19,32H,1,11-14,18,20H2,2-3H3
InChIKeyVGEKKZJANYHLRU-UHFFFAOYSA-N
XLogP5.92
TPSA52.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
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-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-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
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
CID 145239665
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-[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)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline?
The IUPAC name of 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) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline is C=C(N1CCN(C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(-c2ccc3c(cnn3C)c2)c1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline?
The InChIKey is VGEKKZJANYHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7/c1-21(41-13-11-39(2)12-14-41)42(20-25-8-7-24(17-28(25)33)29-18-30(32(34)35)38-37-29)27-6-4-5-22(16-27)23-9-10-31-26(15-23)19-36-40(31)3/h4-10,15-17,19,32H,1,11-14,18,20H2,2-3H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline has a molecular weight of 571.65 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline is sourced from PubChem (CID 167496945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).