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

C28H31F3N4O4 — CID 147892320

IUPAC2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cc2cn(CC(=O)N3CCOCC3)nc2cc1OCC1CCCCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C28H31F3N4O4/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/h4,7-8,13,15-16,19H,1-3,5-6,9-12,14,17-18H2
InChIKeyICNKGTVEDKKXAM-UHFFFAOYSA-N
MW544.57 g/mol
LogP4.69
Rot. Bonds8

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

2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 147892320) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID147892320
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cc2cn(CC(=O)N3CCOCC3)nc2cc1OCC1CCCCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C28H31F3N4O4/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/h4,7-8,13,15-16,19H,1-3,5-6,9-12,14,17-18H2
InChIKeyICNKGTVEDKKXAM-UHFFFAOYSA-N
XLogP4.69
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 147892320) is 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-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-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is ICNKGTVEDKKXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/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/h4,7-8,13,15-16,19H,1-3,5-6,9-12,14,17-18H2.
What are the key properties of 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 544.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclohexylmethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 147892320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).