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

C33H35F3N6O4 — CID 46234395

IUPAC6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)NCCN4CCOCC4)n[nH]c3c2)c1)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H35F3N6O4/c34-33(35,36)24-16-23(18-26(20-24)42-9-6-27(43)7-10-42)31(44)38-25-3-1-2-21(17-25)22-4-5-28-29(19-22)39-40-30(28)32(45)37-8-11-41-12-14-46-15-13-41/h1-5,16-20,27,43H,6-15H2,(H,37,45)(H,38,44)(H,39,40)
InChIKeyOZKRFLBLMCDNLA-UHFFFAOYSA-N
MW636.68 g/mol
LogP4.52
Rot. Bonds8

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

6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide (PubChem CID 46234395) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 g/mol. Its IUPAC name is 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
PubChem CID46234395
Molecular FormulaC33H35F3N6O4
Molecular Weight636.68 g/mol
Exact Mass636.27
IUPAC Name6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)NCCN4CCOCC4)n[nH]c3c2)c1)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H35F3N6O4/c34-33(35,36)24-16-23(18-26(20-24)42-9-6-27(43)7-10-42)31(44)38-25-3-1-2-21(17-25)22-4-5-28-29(19-22)39-40-30(28)32(45)37-8-11-41-12-14-46-15-13-41/h1-5,16-20,27,43H,6-15H2,(H,37,45)(H,38,44)(H,39,40)
InChIKeyOZKRFLBLMCDNLA-UHFFFAOYSA-N
XLogP4.52
TPSA122.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide (CID 46234395) is 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide is O=C(Nc1cccc(-c2ccc3c(C(=O)NCCN4CCOCC4)n[nH]c3c2)c1)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
The InChIKey is OZKRFLBLMCDNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c34-33(35,36)24-16-23(18-26(20-24)42-9-6-27(43)7-10-42)31(44)38-25-3-1-2-21(17-25)22-4-5-28-29(19-22)39-40-30(28)32(45)37-8-11-41-12-14-46-15-13-41/h1-5,16-20,27,43H,6-15H2,(H,37,45)(H,38,44)(H,39,40).
What are the key properties of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide?
6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide has a molecular weight of 636.68 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 46234395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).