N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid

C65H61F6N11O7 — CID 160682821

IUPACN-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
SMILESC.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(N)=O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H29F3N6O3.C32H28F3N5O4.CH4/c1-18(30(36)43)10-28(42)29-26-9-8-21(12-27(26)39-40-29)7-6-20-4-3-5-24(11-20)38-31(44)22-13-23(32(33,34)35)15-25(14-22)41-17-37-16-19(41)2;1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2;/h3-5,8-9,11-18H,6-7,10H2,1-2H3,(H2,36,43)(H,38,44)(H,39,40);3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44);1H4/t2*18-;/m11./s1
InChIKeyROJHOUQNQYRTHU-ZMFXSWHNSA-N
MW1222.26 g/mol
LogP12.85
Rot. Bonds20

About N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid

N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid (PubChem CID 160682821) has the molecular formula C65H61F6N11O7 and a molecular weight of 1222.26 g/mol. Its IUPAC name is N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound NameN-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
PubChem CID160682821
Molecular FormulaC65H61F6N11O7
Molecular Weight1222.26 g/mol
Exact Mass1221.47
IUPAC NameN-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
SMILESC.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(N)=O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H29F3N6O3.C32H28F3N5O4.CH4/c1-18(30(36)43)10-28(42)29-26-9-8-21(12-27(26)39-40-29)7-6-20-4-3-5-24(11-20)38-31(44)22-13-23(32(33,34)35)15-25(14-22)41-17-37-16-19(41)2;1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2;/h3-5,8-9,11-18H,6-7,10H2,1-2H3,(H2,36,43)(H,38,44)(H,39,40);3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44);1H4/t2*18-;/m11./s1
InChIKeyROJHOUQNQYRTHU-ZMFXSWHNSA-N
XLogP12.85
TPSA265.73 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001222.26
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The IUPAC name of N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid (CID 160682821) is N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid is C.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(N)=O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The InChIKey is ROJHOUQNQYRTHU-ZMFXSWHNSA-N. The full InChI is InChI=1S/C32H29F3N6O3.C32H28F3N5O4.CH4/c1-18(30(36)43)10-28(42)29-26-9-8-21(12-27(26)39-40-29)7-6-20-4-3-5-24(11-20)38-31(44)22-13-23(32(33,34)35)15-25(14-22)41-17-37-16-19(41)2;1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2;/h3-5,8-9,11-18H,6-7,10H2,1-2H3,(H2,36,43)(H,38,44)(H,39,40);3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44);1H4/t2*18-;/m11./s1.
What are the key properties of N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid has a molecular weight of 1222.26 g/mol, XLogP of 12.85, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 160682821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).