1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid

C28H30Cl2FN3O3 — CID 90356292

IUPAC1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)CCC(CN1CCCC(F)(C(=O)O)C1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C28H30Cl2FN3O3/c1-16(2)25(18-6-9-23-22(13-18)26(30)33-32-23)37-20-7-8-21-17(12-20)4-5-19(24(21)29)14-34-11-3-10-28(31,15-34)27(35)36/h6-9,12-13,16,25H,3-5,10-11,14-15H2,1-2H3,(H,32,33)(H,35,36)
InChIKeyIBLLHKAERBPQIE-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.78
Rot. Bonds7

About 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid

1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid (PubChem CID 90356292) has the molecular formula C28H30Cl2FN3O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid
PubChem CID90356292
Molecular FormulaC28H30Cl2FN3O3
Molecular Weight546.47 g/mol
Exact Mass545.16
IUPAC Name1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)CCC(CN1CCCC(F)(C(=O)O)C1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C28H30Cl2FN3O3/c1-16(2)25(18-6-9-23-22(13-18)26(30)33-32-23)37-20-7-8-21-17(12-20)4-5-19(24(21)29)14-34-11-3-10-28(31,15-34)27(35)36/h6-9,12-13,16,25H,3-5,10-11,14-15H2,1-2H3,(H,32,33)(H,35,36)
InChIKeyIBLLHKAERBPQIE-UHFFFAOYSA-N
XLogP6.78
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid (CID 90356292) is 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid is CC(C)C(Oc1ccc2c(c1)CCC(CN1CCCC(F)(C(=O)O)C1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid?
The InChIKey is IBLLHKAERBPQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O3/c1-16(2)25(18-6-9-23-22(13-18)26(30)33-32-23)37-20-7-8-21-17(12-20)4-5-19(24(21)29)14-34-11-3-10-28(31,15-34)27(35)36/h6-9,12-13,16,25H,3-5,10-11,14-15H2,1-2H3,(H,32,33)(H,35,36).
What are the key properties of 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid?
1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid has a molecular weight of 546.47 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 90356292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).