4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H30ClFN4O4 — CID 86766035

IUPAC4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C28H30ClFN4O4/c1-27(2,3)34-16-20(24(31-34)19-6-9-23(30)22(29)14-19)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36)
InChIKeyPACLVRQHRQMBHY-UHFFFAOYSA-N
MW541.02 g/mol
LogP5.79
Rot. Bonds5

About 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766035) has the molecular formula C28H30ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766035
Molecular FormulaC28H30ClFN4O4
Molecular Weight541.02 g/mol
Exact Mass540.19
IUPAC Name4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C28H30ClFN4O4/c1-27(2,3)34-16-20(24(31-34)19-6-9-23(30)22(29)14-19)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36)
InChIKeyPACLVRQHRQMBHY-UHFFFAOYSA-N
XLogP5.79
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766035) is 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is PACLVRQHRQMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O4/c1-27(2,3)34-16-20(24(31-34)19-6-9-23(30)22(29)14-19)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36).
What are the key properties of 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 541.02 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).