N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide

C28H23F3N6O2 — CID 46234238

IUPACN-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12
InChIInChI=1S/C28H23F3N6O2/c1-15-4-6-20(12-23(15)17-5-7-22-24(10-17)35-36-25(22)27(39)32-3)34-26(38)18-8-19(28(29,30)31)11-21(9-18)37-13-16(2)33-14-37/h4-14H,1-3H3,(H,32,39)(H,34,38)(H,35,36)
InChIKeyLGHLCYOONLTCOV-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.66
Rot. Bonds5

About N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide

N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (PubChem CID 46234238) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
PubChem CID46234238
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC NameN-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12
InChIInChI=1S/C28H23F3N6O2/c1-15-4-6-20(12-23(15)17-5-7-22-24(10-17)35-36-25(22)27(39)32-3)34-26(38)18-8-19(28(29,30)31)11-21(9-18)37-13-16(2)33-14-37/h4-14H,1-3H3,(H,32,39)(H,34,38)(H,35,36)
InChIKeyLGHLCYOONLTCOV-UHFFFAOYSA-N
XLogP5.66
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
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4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
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4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-purin-9-ylethenyl]benzamide
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Rock2-IN-6
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N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
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4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
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CID 71451817
CID 71451817
4-methyl-3-[4-[2-(methylamino)pyrimidin-5-yl]triazol-1-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453635
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453638

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (CID 46234238) is N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2cc(-c3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12.
What is the InChIKey of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is LGHLCYOONLTCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-15-4-6-20(12-23(15)17-5-7-22-24(10-17)35-36-25(22)27(39)32-3)34-26(38)18-8-19(28(29,30)31)11-21(9-18)37-13-16(2)33-14-37/h4-14H,1-3H3,(H,32,39)(H,34,38)(H,35,36).
What are the key properties of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 46234238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).