N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide

C27H24ClF3N6O3 — CID 52938983

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C27H24ClF3N6O3/c1-15-3-6-17(34-26(39)35-18-7-10-22(28)21(12-18)27(29,30)31)11-20(15)25(38)36-23-13-33-37(24(23)32)14-16-4-8-19(40-2)9-5-16/h3-13H,14,32H2,1-2H3,(H,36,38)(H2,34,35,39)
InChIKeyZJDFSKSBQBPOSK-UHFFFAOYSA-N
MW572.98 g/mol
LogP6.40
Rot. Bonds7

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide (PubChem CID 52938983) has the molecular formula C27H24ClF3N6O3 and a molecular weight of 572.98 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide
PubChem CID52938983
Molecular FormulaC27H24ClF3N6O3
Molecular Weight572.98 g/mol
Exact Mass572.16
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C27H24ClF3N6O3/c1-15-3-6-17(34-26(39)35-18-7-10-22(28)21(12-18)27(29,30)31)11-20(15)25(38)36-23-13-33-37(24(23)32)14-16-4-8-19(40-2)9-5-16/h3-13H,14,32H2,1-2H3,(H,36,38)(H2,34,35,39)
InChIKeyZJDFSKSBQBPOSK-UHFFFAOYSA-N
XLogP6.40
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(trifluoromethyl)benzamido)benzamide
CID 52939107
N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamido)benzamide
CID 53317057
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53323687
1-(3-Chlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136126575
1-[3-[1-[(4-Methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 136126577
1-(4-Chlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136196484
1-(3,5-Dichlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136196506
1-[3-[1-[(4-Methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 136203004
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53317060
N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylbenzamide
CID 53323686
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53317062
1-(3,4-Dichlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136126576

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide (CID 52938983) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide?
The InChIKey is ZJDFSKSBQBPOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O3/c1-15-3-6-17(34-26(39)35-18-7-10-22(28)21(12-18)27(29,30)31)11-20(15)25(38)36-23-13-33-37(24(23)32)14-16-4-8-19(40-2)9-5-16/h3-13H,14,32H2,1-2H3,(H,36,38)(H2,34,35,39).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide has a molecular weight of 572.98 g/mol, XLogP of 6.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide is sourced from PubChem (CID 52938983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).