1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

C26H29BrFN3O3 — CID 149202889

IUPAC1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Br)cc4F)CC3)cc2c1C
InChIInChI=1S/C26H29BrFN3O3/c1-17-20(25(32)4-3-13-34-2)7-8-24-22(17)16-31(29-24)15-18-9-11-30(12-10-18)26(33)21-6-5-19(27)14-23(21)28/h5-8,14,16,18H,3-4,9-13,15H2,1-2H3
InChIKeyXFAUVJWLICITJJ-UHFFFAOYSA-N
MW530.44 g/mol
LogP5.41
Rot. Bonds8

About 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (PubChem CID 149202889) has the molecular formula C26H29BrFN3O3 and a molecular weight of 530.44 g/mol. Its IUPAC name is 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
PubChem CID149202889
Molecular FormulaC26H29BrFN3O3
Molecular Weight530.44 g/mol
Exact Mass529.14
IUPAC Name1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Br)cc4F)CC3)cc2c1C
InChIInChI=1S/C26H29BrFN3O3/c1-17-20(25(32)4-3-13-34-2)7-8-24-22(17)16-31(29-24)15-18-9-11-30(12-10-18)26(33)21-6-5-19(27)14-23(21)28/h5-8,14,16,18H,3-4,9-13,15H2,1-2H3
InChIKeyXFAUVJWLICITJJ-UHFFFAOYSA-N
XLogP5.41
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 147241210
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride
CID 159556667
1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 152999370
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934
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-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582539
1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 162170969
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (CID 149202889) is 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is COCCCC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Br)cc4F)CC3)cc2c1C.
What is the InChIKey of 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The InChIKey is XFAUVJWLICITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN3O3/c1-17-20(25(32)4-3-13-34-2)7-8-24-22(17)16-31(29-24)15-18-9-11-30(12-10-18)26(33)21-6-5-19(27)14-23(21)28/h5-8,14,16,18H,3-4,9-13,15H2,1-2H3.
What are the key properties of 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one has a molecular weight of 530.44 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 149202889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).