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

C28H26F3N5O3 — CID 46236101

IUPACN-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)NCCN4CCOCC4)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O3/c29-28(30,31)21-5-1-4-20(15-21)26(37)33-22-6-2-3-18(16-22)19-7-8-23-24(17-19)34-35-25(23)27(38)32-9-10-36-11-13-39-14-12-36/h1-8,15-17H,9-14H2,(H,32,38)(H,33,37)(H,34,35)
InChIKeyXHWNASYVDWGHHB-UHFFFAOYSA-N
MW537.54 g/mol
LogP4.56
Rot. Bonds7

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

N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (PubChem CID 46236101) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
PubChem CID46236101
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC NameN-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)NCCN4CCOCC4)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O3/c29-28(30,31)21-5-1-4-20(15-21)26(37)33-22-6-2-3-18(16-22)19-7-8-23-24(17-19)34-35-25(23)27(38)32-9-10-36-11-13-39-14-12-36/h1-8,15-17H,9-14H2,(H,32,38)(H,33,37)(H,34,35)
InChIKeyXHWNASYVDWGHHB-UHFFFAOYSA-N
XLogP4.56
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide (CID 46236101) is N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is O=C(Nc1cccc(-c2ccc3c(C(=O)NCCN4CCOCC4)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is XHWNASYVDWGHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c29-28(30,31)21-5-1-4-20(15-21)26(37)33-22-6-2-3-18(16-22)19-7-8-23-24(17-19)34-35-25(23)27(38)32-9-10-36-11-13-39-14-12-36/h1-8,15-17H,9-14H2,(H,32,38)(H,33,37)(H,34,35).
What are the key properties of N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide?
N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 46236101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).