1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one

C26H29ClFN3O3 — CID 153217085

IUPAC1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cc2cn(CC3CCN(C(=O)c4ccc(Cl)cc4F)CC3)nc2cc1C
InChIInChI=1S/C26H29ClFN3O3/c1-17-12-24-19(13-22(17)25(32)4-3-11-34-2)16-31(29-24)15-18-7-9-30(10-8-18)26(33)21-6-5-20(27)14-23(21)28/h5-6,12-14,16,18H,3-4,7-11,15H2,1-2H3
InChIKeyWMXPDUSOWQSUER-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.30
Rot. Bonds8

About 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one

1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one (PubChem CID 153217085) has the molecular formula C26H29ClFN3O3 and a molecular weight of 485.99 g/mol. Its IUPAC name is 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one
PubChem CID153217085
Molecular FormulaC26H29ClFN3O3
Molecular Weight485.99 g/mol
Exact Mass485.19
IUPAC Name1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cc2cn(CC3CCN(C(=O)c4ccc(Cl)cc4F)CC3)nc2cc1C
InChIInChI=1S/C26H29ClFN3O3/c1-17-12-24-19(13-22(17)25(32)4-3-11-34-2)16-31(29-24)15-18-7-9-30(10-8-18)26(33)21-6-5-20(27)14-23(21)28/h5-6,12-14,16,18H,3-4,7-11,15H2,1-2H3
InChIKeyWMXPDUSOWQSUER-UHFFFAOYSA-N
XLogP5.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one with MolForge

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Related Compounds

2-(2-Chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one
CID 129013598
2-(2-Chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 134960514
(4-Chloro-2-fluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methanone
CID 21894773
N-(2-methoxyethyl)-4-methyl-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581660
2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581724
2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581795
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71581866
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581931
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
CID 71582219
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71582294
2-[[1-[4-(5-chloropyridin-2-yl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582540
2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71582601

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one (CID 153217085) is 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one is COCCCC(=O)c1cc2cn(CC3CCN(C(=O)c4ccc(Cl)cc4F)CC3)nc2cc1C.
What is the InChIKey of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one?
The InChIKey is WMXPDUSOWQSUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O3/c1-17-12-24-19(13-22(17)25(32)4-3-11-34-2)16-31(29-24)15-18-7-9-30(10-8-18)26(33)21-6-5-20(27)14-23(21)28/h5-6,12-14,16,18H,3-4,7-11,15H2,1-2H3.
What are the key properties of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one?
1-[2-[[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one has a molecular weight of 485.99 g/mol, XLogP of 5.30, 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-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-methylindazol-5-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 153217085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).