methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C27H23F3N4O4 — CID 46236103

IUPACmethyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C27H23F3N4O4/c1-37-26(36)24-22-6-5-17(14-23(22)32-33-24)16-3-2-4-20(12-16)31-25(35)18-11-19(27(28,29)30)15-21(13-18)34-7-9-38-10-8-34/h2-6,11-15H,7-10H2,1H3,(H,31,35)(H,32,33)
InChIKeyBKKAITQEKQPWCO-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.12
Rot. Bonds5

About methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46236103) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46236103
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Namemethyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C27H23F3N4O4/c1-37-26(36)24-22-6-5-17(14-23(22)32-33-24)16-3-2-4-20(12-16)31-25(35)18-11-19(27(28,29)30)15-21(13-18)34-7-9-38-10-8-34/h2-6,11-15H,7-10H2,1H3,(H,31,35)(H,32,33)
InChIKeyBKKAITQEKQPWCO-UHFFFAOYSA-N
XLogP5.12
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46236103) is methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is BKKAITQEKQPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-37-26(36)24-22-6-5-17(14-23(22)32-33-24)16-3-2-4-20(12-16)31-25(35)18-11-19(27(28,29)30)15-21(13-18)34-7-9-38-10-8-34/h2-6,11-15H,7-10H2,1H3,(H,31,35)(H,32,33).
What are the key properties of methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46236103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).