N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide

C31H28F3N7O3 — CID 53319682

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C31H28F3N7O3/c1-18-4-7-23(38-29(42)21-10-22(31(32,33)34)12-24(11-21)40-15-19(2)36-17-40)13-26(18)30(43)39-27-14-37-41(28(27)35)16-20-5-8-25(44-3)9-6-20/h4-15,17H,16,35H2,1-3H3,(H,38,42)(H,39,43)
InChIKeyWMLPGQPEDIRROZ-UHFFFAOYSA-N
MW603.61 g/mol
LogP5.85
Rot. Bonds8

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 53319682) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID53319682
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C31H28F3N7O3/c1-18-4-7-23(38-29(42)21-10-22(31(32,33)34)12-24(11-21)40-15-19(2)36-17-40)13-26(18)30(43)39-27-14-37-41(28(27)35)16-20-5-8-25(44-3)9-6-20/h4-15,17H,16,35H2,1-3H3,(H,38,42)(H,39,43)
InChIKeyWMLPGQPEDIRROZ-UHFFFAOYSA-N
XLogP5.85
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide (CID 53319682) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is WMLPGQPEDIRROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-18-4-7-23(38-29(42)21-10-22(31(32,33)34)12-24(11-21)40-15-19(2)36-17-40)13-26(18)30(43)39-27-14-37-41(28(27)35)16-20-5-8-25(44-3)9-6-20/h4-15,17H,16,35H2,1-3H3,(H,38,42)(H,39,43).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 603.61 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 53319682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).