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

C30H26F2N4O4 — CID 86766032

IUPAC4-[8-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C30H26F2N4O4/c31-23-5-1-20(2-6-23)27-22(18-36(33-27)26-11-7-24(32)8-12-26)17-34-15-13-30(14-16-34)19-35(29(39)40-30)25-9-3-21(4-10-25)28(37)38/h1-12,18H,13-17,19H2,(H,37,38)
InChIKeyFPEAOHVIXSTOGM-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.51
Rot. Bonds6

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

4-[8-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766032) has the molecular formula C30H26F2N4O4 and a molecular weight of 544.56 g/mol. Its IUPAC name is 4-[8-[[1,3-bis(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-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766032
Molecular FormulaC30H26F2N4O4
Molecular Weight544.56 g/mol
Exact Mass544.19
IUPAC Name4-[8-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C30H26F2N4O4/c31-23-5-1-20(2-6-23)27-22(18-36(33-27)26-11-7-24(32)8-12-26)17-34-15-13-30(14-16-34)19-35(29(39)40-30)25-9-3-21(4-10-25)28(37)38/h1-12,18H,13-17,19H2,(H,37,38)
InChIKeyFPEAOHVIXSTOGM-UHFFFAOYSA-N
XLogP5.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1,3-bis(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-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766032) is 4-[8-[[1,3-bis(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-[[1,3-bis(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-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is FPEAOHVIXSTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O4/c31-23-5-1-20(2-6-23)27-22(18-36(33-27)26-11-7-24(32)8-12-26)17-34-15-13-30(14-16-34)19-35(29(39)40-30)25-9-3-21(4-10-25)28(37)38/h1-12,18H,13-17,19H2,(H,37,38).
What are the key properties of 4-[8-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1,3-bis(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 544.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1,3-bis(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 86766032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).