4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one

C36H40FN3O4 — CID 148882603

IUPAC4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
SMILESCc1c(C(=O)CCC(C)OCC2CC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12
InChIInChI=1S/C36H40FN3O4/c1-24(43-23-27-4-5-27)3-16-35(41)32-14-15-34-33(25(32)2)22-40(38-34)21-26-17-19-39(20-18-26)36(42)28-6-10-30(11-7-28)44-31-12-8-29(37)9-13-31/h6-15,22,24,26-27H,3-5,16-21,23H2,1-2H3
InChIKeyPDJLFIMFSBYKBX-UHFFFAOYSA-N
MW597.73 g/mol
LogP7.61
Rot. Bonds12

About 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one

4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one (PubChem CID 148882603) has the molecular formula C36H40FN3O4 and a molecular weight of 597.73 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
PubChem CID148882603
Molecular FormulaC36H40FN3O4
Molecular Weight597.73 g/mol
Exact Mass597.30
IUPAC Name4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
SMILESCc1c(C(=O)CCC(C)OCC2CC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12
InChIInChI=1S/C36H40FN3O4/c1-24(43-23-27-4-5-27)3-16-35(41)32-14-15-34-33(25(32)2)22-40(38-34)21-26-17-19-39(20-18-26)36(42)28-6-10-30(11-7-28)44-31-12-8-29(37)9-13-31/h6-15,22,24,26-27H,3-5,16-21,23H2,1-2H3
InChIKeyPDJLFIMFSBYKBX-UHFFFAOYSA-N
XLogP7.61
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581996
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-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 160997712
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2R)-oxan-2-yl]propan-1-one
CID 160997713
4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one
CID 157331547
N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
CID 129157799
(4R)-1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxypentan-1-one
CID 161108495
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one
CID 158495401
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;methane
CID 158215437
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
[4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone
CID 123165472

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one?
The IUPAC name of 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one (CID 148882603) is 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one.
What is the SMILES notation for 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one?
The canonical SMILES for 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one is Cc1c(C(=O)CCC(C)OCC2CC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12.
What is the InChIKey of 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one?
The InChIKey is PDJLFIMFSBYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O4/c1-24(43-23-27-4-5-27)3-16-35(41)32-14-15-34-33(25(32)2)22-40(38-34)21-26-17-19-39(20-18-26)36(42)28-6-10-30(11-7-28)44-31-12-8-29(37)9-13-31/h6-15,22,24,26-27H,3-5,16-21,23H2,1-2H3.
What are the key properties of 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one?
4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one has a molecular weight of 597.73 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one is sourced from PubChem (CID 148882603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).