2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

C28H25F3N4O4 — CID 159527410

IUPAC2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cc2cn(CC(=O)N3CCOCC3)nc2cc1OCc1ccccc1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C28H25F3N4O4/c29-28(30,31)26-8-4-7-22(32-26)24(36)14-20-13-21-16-35(17-27(37)34-9-11-38-12-10-34)33-23(21)15-25(20)39-18-19-5-2-1-3-6-19/h1-8,13,15-16H,9-12,14,17-18H2
InChIKeyMCOFDLBMTXXBKX-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.31
Rot. Bonds8

About 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 159527410) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID159527410
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cc2cn(CC(=O)N3CCOCC3)nc2cc1OCc1ccccc1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C28H25F3N4O4/c29-28(30,31)26-8-4-7-22(32-26)24(36)14-20-13-21-16-35(17-27(37)34-9-11-38-12-10-34)33-23(21)15-25(20)39-18-19-5-2-1-3-6-19/h1-8,13,15-16H,9-12,14,17-18H2
InChIKeyMCOFDLBMTXXBKX-UHFFFAOYSA-N
XLogP4.31
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 159527410) is 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is O=C(Cc1cc2cn(CC(=O)N3CCOCC3)nc2cc1OCc1ccccc1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is MCOFDLBMTXXBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c29-28(30,31)26-8-4-7-22(32-26)24(36)14-20-13-21-16-35(17-27(37)34-9-11-38-12-10-34)33-23(21)15-25(20)39-18-19-5-2-1-3-6-19/h1-8,13,15-16H,9-12,14,17-18H2.
What are the key properties of 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 538.53 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-phenylmethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 159527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).