N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C32H33F3N6O2 — CID 137654090

IUPACN-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC(=O)C4=CC=CC(=C4)C5=CN(N=C5)C
InChIInChI=1S/C32H33F3N6O2/c1-21-7-10-27(17-29(21)38-31(43)23-6-4-5-22(15-23)26-18-36-40(3)19-26)37-30(42)24-8-9-25(28(16-24)32(33,34)35)20-41-13-11-39(2)12-14-41/h4-10,15-19H,11-14,20H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyWLQMBDLMYOJZCC-UHFFFAOYSA-N
MW590.60 g/mol
LogP4.40
Rot. Bonds7

About N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 137654090) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID137654090
Molecular FormulaC32H33F3N6O2
Molecular Weight590.60 g/mol
Exact Mass590.26
IUPAC NameN-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC(=O)C4=CC=CC(=C4)C5=CN(N=C5)C
InChIInChI=1S/C32H33F3N6O2/c1-21-7-10-27(17-29(21)38-31(43)23-6-4-5-22(15-23)26-18-36-40(3)19-26)37-30(42)24-8-9-25(28(16-24)32(33,34)35)20-41-13-11-39(2)12-14-41/h4-10,15-19H,11-14,20H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyWLQMBDLMYOJZCC-UHFFFAOYSA-N
XLogP4.40
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity945

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

c-Met Inhibitor D6808
CID 165437862
N-(5-((4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)nicotinamide
CID 118009699
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
Csf1R-IN-1
CID 137333440
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[3-(1H-pyrazol-4-yl)benzoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 137632753
5-(3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylnicotinamide
CID 118392439
N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 122183740
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 132181717
(E)-4-(dimethylamino)-N-[2-methyl-5-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h]quinolin-1-yl]phenyl]but-2-enamide
CID 137637635
N-methyl-4-[6-oxo-1-[2-[3-(1-piperidin-4-ylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168273686
4-[1-[2,2-difluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-N-methyl-2-(trifluoromethyl)benzamide
CID 168274019
N-methyl-4-[1-[(E)-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethenyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168286665

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 137654090) is N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC(=O)C4=CC=CC(=C4)C5=CN(N=C5)C.
What is the InChIKey of N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WLQMBDLMYOJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-21-7-10-27(17-29(21)38-31(43)23-6-4-5-22(15-23)26-18-36-40(3)19-26)37-30(42)24-8-9-25(28(16-24)32(33,34)35)20-41-13-11-39(2)12-14-41/h4-10,15-19H,11-14,20H2,1-3H3,(H,37,42)(H,38,43).
What are the key properties of N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 590.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137654090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).