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

C28H24F3N7O2 — CID 46234240

IUPACN-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12
InChIInChI=1S/C28H24F3N7O2/c1-15-4-6-19(12-23(15)17-5-7-22-24(8-17)36-37-25(22)26(39)32-3)34-27(40)35-20-9-18(28(29,30)31)10-21(11-20)38-13-16(2)33-14-38/h4-14H,1-3H3,(H,32,39)(H,36,37)(H2,34,35,40)
InChIKeyMOCUWCJJHKREMK-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.05
Rot. Bonds5

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

N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide (PubChem CID 46234240) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide
PubChem CID46234240
Molecular FormulaC28H24F3N7O2
Molecular Weight547.54 g/mol
Exact Mass547.19
IUPAC NameN-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12
InChIInChI=1S/C28H24F3N7O2/c1-15-4-6-19(12-23(15)17-5-7-22-24(8-17)36-37-25(22)26(39)32-3)34-27(40)35-20-9-18(28(29,30)31)10-21(11-20)38-13-16(2)33-14-38/h4-14H,1-3H3,(H,32,39)(H,36,37)(H2,34,35,40)
InChIKeyMOCUWCJJHKREMK-UHFFFAOYSA-N
XLogP6.05
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 137387245
CID 137387245
CID 58945732
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CID 71451818
CID 71451818
CID 71449993
CID 71449993
CID 71450038
CID 71450038
CID 71451817
CID 71451817
CID 71453638
CID 71453638
CID 71453639
CID 71453639
CID 71453675
CID 71453675
CID 71453676
CID 71453676
CID 71455363
CID 71455363
CID 71455406
CID 71455406

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide (CID 46234240) is N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4cc(-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)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is MOCUWCJJHKREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-15-4-6-19(12-23(15)17-5-7-22-24(8-17)36-37-25(22)26(39)32-3)34-27(40)35-20-9-18(28(29,30)31)10-21(11-20)38-13-16(2)33-14-38/h4-14H,1-3H3,(H,32,39)(H,36,37)(H2,34,35,40).
What are the key properties of N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide?
N-methyl-6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 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)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 46234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).