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

C27H21F3N6O2 — CID 46235773

IUPACN-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C27H21F3N6O2/c1-15-13-36(14-32-15)21-10-18(9-19(12-21)27(28,29)30)25(37)33-20-6-3-16(4-7-20)17-5-8-22-23(11-17)34-35-24(22)26(38)31-2/h3-14H,1-2H3,(H,31,38)(H,33,37)(H,34,35)
InChIKeyIVPWYIFFYYDAIL-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.35
Rot. Bonds5

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

N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (PubChem CID 46235773) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
PubChem CID46235773
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC NameN-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C27H21F3N6O2/c1-15-13-36(14-32-15)21-10-18(9-19(12-21)27(28,29)30)25(37)33-20-6-3-16(4-7-20)17-5-8-22-23(11-17)34-35-24(22)26(38)31-2/h3-14H,1-2H3,(H,31,38)(H,33,37)(H,34,35)
InChIKeyIVPWYIFFYYDAIL-UHFFFAOYSA-N
XLogP5.35
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (CID 46235773) is N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)ccc12.
What is the InChIKey of N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is IVPWYIFFYYDAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-15-13-36(14-32-15)21-10-18(9-19(12-21)27(28,29)30)25(37)33-20-6-3-16(4-7-20)17-5-8-22-23(11-17)34-35-24(22)26(38)31-2/h3-14H,1-2H3,(H,31,38)(H,33,37)(H,34,35).
What are the key properties of N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 46235773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).