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

C31H29F3N8O3 — CID 53326816

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3C)c2N)cc1
InChIInChI=1S/C31H29F3N8O3/c1-18-10-22(38-30(44)39-23-11-21(31(32,33)34)12-24(13-23)41-15-19(2)36-17-41)6-9-26(18)29(43)40-27-14-37-42(28(27)35)16-20-4-7-25(45-3)8-5-20/h4-15,17H,16,35H2,1-3H3,(H,40,43)(H2,38,39,44)
InChIKeyGBULJTBAZAWJQI-UHFFFAOYSA-N
MW618.62 g/mol
LogP6.24
Rot. Bonds8

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

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 53326816) has the molecular formula C31H29F3N8O3 and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID53326816
Molecular FormulaC31H29F3N8O3
Molecular Weight618.62 g/mol
Exact Mass618.23
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3C)c2N)cc1
InChIInChI=1S/C31H29F3N8O3/c1-18-10-22(38-30(44)39-23-11-21(31(32,33)34)12-24(13-23)41-15-19(2)36-17-41)6-9-26(18)29(43)40-27-14-37-42(28(27)35)16-20-4-7-25(45-3)8-5-20/h4-15,17H,16,35H2,1-3H3,(H,40,43)(H2,38,39,44)
InChIKeyGBULJTBAZAWJQI-UHFFFAOYSA-N
XLogP6.24
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.24
H-Bond Donors ≤ 54
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-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 53326816) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide is COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is GBULJTBAZAWJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O3/c1-18-10-22(38-30(44)39-23-11-21(31(32,33)34)12-24(13-23)41-15-19(2)36-17-41)6-9-26(18)29(43)40-27-14-37-42(28(27)35)16-20-4-7-25(45-3)8-5-20/h4-15,17H,16,35H2,1-3H3,(H,40,43)(H2,38,39,44).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 618.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 4 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-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 53326816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).