4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one

C26H28F3N3O4 — CID 148943985

IUPAC4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one
SMILESCOC(C)CCC(=O)c1cc2cn(CC3CN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)nc2cc1C
InChIInChI=1S/C26H28F3N3O4/c1-16-10-23-20(11-22(16)24(33)9-4-17(2)35-3)15-32(30-23)14-18-12-31(13-18)25(34)19-5-7-21(8-6-19)36-26(27,28)29/h5-8,10-11,15,17-18H,4,9,12-14H2,1-3H3
InChIKeyPOLWTWNYBYXYDF-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.01
Rot. Bonds9

About 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one

4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one (PubChem CID 148943985) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one
PubChem CID148943985
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one
SMILESCOC(C)CCC(=O)c1cc2cn(CC3CN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)nc2cc1C
InChIInChI=1S/C26H28F3N3O4/c1-16-10-23-20(11-22(16)24(33)9-4-17(2)35-3)15-32(30-23)14-18-12-31(13-18)25(34)19-5-7-21(8-6-19)36-26(27,28)29/h5-8,10-11,15,17-18H,4,9,12-14H2,1-3H3
InChIKeyPOLWTWNYBYXYDF-UHFFFAOYSA-N
XLogP5.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 149222533
(4R)-1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxypentan-1-one
CID 161108495
4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazole-5-carboxamide
CID 71582132
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
CID 148882603
1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 152999370
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one
CID 157237939
N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
CID 129157799
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one?
The IUPAC name of 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one (CID 148943985) is 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one.
What is the SMILES notation for 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one?
The canonical SMILES for 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one is COC(C)CCC(=O)c1cc2cn(CC3CN(C(=O)c4ccc(OC(F)(F)F)cc4)C3)nc2cc1C.
What is the InChIKey of 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one?
The InChIKey is POLWTWNYBYXYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-16-10-23-20(11-22(16)24(33)9-4-17(2)35-3)15-32(30-23)14-18-12-31(13-18)25(34)19-5-7-21(8-6-19)36-26(27,28)29/h5-8,10-11,15,17-18H,4,9,12-14H2,1-3H3.
What are the key properties of 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one?
4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one has a molecular weight of 503.52 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one is sourced from PubChem (CID 148943985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).