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

C29H28F3N5O3 — CID 46234071

IUPAC6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(C(=O)NCCN3CCOCC3)n[nH]c2c1
InChIInChI=1S/C29H28F3N5O3/c1-18-5-7-22(34-27(38)20-3-2-4-21(15-20)29(30,31)32)17-24(18)19-6-8-23-25(16-19)35-36-26(23)28(39)33-9-10-37-11-13-40-14-12-37/h2-8,15-17H,9-14H2,1H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyJKHIDKOTRAVNQL-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.87
Rot. Bonds7

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

6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide (PubChem CID 46234071) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
PubChem CID46234071
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(C(=O)NCCN3CCOCC3)n[nH]c2c1
InChIInChI=1S/C29H28F3N5O3/c1-18-5-7-22(34-27(38)20-3-2-4-21(15-20)29(30,31)32)17-24(18)19-6-8-23-25(16-19)35-36-26(23)28(39)33-9-10-37-11-13-40-14-12-37/h2-8,15-17H,9-14H2,1H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyJKHIDKOTRAVNQL-UHFFFAOYSA-N
XLogP4.87
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide (CID 46234071) is 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(C(=O)NCCN3CCOCC3)n[nH]c2c1.
What is the InChIKey of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
The InChIKey is JKHIDKOTRAVNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-18-5-7-22(34-27(38)20-3-2-4-21(15-20)29(30,31)32)17-24(18)19-6-8-23-25(16-19)35-36-26(23)28(39)33-9-10-37-11-13-40-14-12-37/h2-8,15-17H,9-14H2,1H3,(H,33,39)(H,34,38)(H,35,36).
What are the key properties of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 46234071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).