4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H25F3N4O4 — CID 86766075

IUPAC4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cccn2c(-c3cc(F)c(F)cc3F)c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nc12
InChIInChI=1S/C29H25F3N4O4/c1-17-3-2-10-35-25(20-13-22(31)23(32)14-21(20)30)24(33-26(17)35)15-34-11-8-29(9-12-34)16-36(28(39)40-29)19-6-4-18(5-7-19)27(37)38/h2-7,10,13-14H,8-9,11-12,15-16H2,1H3,(H,37,38)
InChIKeyHBOANDNBRSSYKS-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.42
Rot. Bonds5

About 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766075) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766075
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cccn2c(-c3cc(F)c(F)cc3F)c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nc12
InChIInChI=1S/C29H25F3N4O4/c1-17-3-2-10-35-25(20-13-22(31)23(32)14-21(20)30)24(33-26(17)35)15-34-11-8-29(9-12-34)16-36(28(39)40-29)19-6-4-18(5-7-19)27(37)38/h2-7,10,13-14H,8-9,11-12,15-16H2,1H3,(H,37,38)
InChIKeyHBOANDNBRSSYKS-UHFFFAOYSA-N
XLogP5.42
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766075) is 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1cccn2c(-c3cc(F)c(F)cc3F)c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nc12.
What is the InChIKey of 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is HBOANDNBRSSYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-17-3-2-10-35-25(20-13-22(31)23(32)14-21(20)30)24(33-26(17)35)15-34-11-8-29(9-12-34)16-36(28(39)40-29)19-6-4-18(5-7-19)27(37)38/h2-7,10,13-14H,8-9,11-12,15-16H2,1H3,(H,37,38).
What are the key properties of 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 550.54 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[8-methyl-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).