4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C33H35F3N4O4 — CID 66765170

IUPAC4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC1(C)C2CCC(C2)C1n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C33H35F3N4O4/c1-32(2)22-6-3-20(15-22)29(32)40-17-21(28(37-40)24-9-10-25(34)27(36)26(24)35)16-38-13-11-33(12-14-38)18-39(31(43)44-33)23-7-4-19(5-8-23)30(41)42/h4-5,7-10,17,20,22,29H,3,6,11-16,18H2,1-2H3,(H,41,42)
InChIKeyKOPSRZCZMRTQHW-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.65
Rot. Bonds6

About 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765170) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765170
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Name4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC1(C)C2CCC(C2)C1n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C33H35F3N4O4/c1-32(2)22-6-3-20(15-22)29(32)40-17-21(28(37-40)24-9-10-25(34)27(36)26(24)35)16-38-13-11-33(12-14-38)18-39(31(43)44-33)23-7-4-19(5-8-23)30(41)42/h4-5,7-10,17,20,22,29H,3,6,11-16,18H2,1-2H3,(H,41,42)
InChIKeyKOPSRZCZMRTQHW-UHFFFAOYSA-N
XLogP6.65
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)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-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)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-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765170) is 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)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-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)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-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC1(C)C2CCC(C2)C1n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1.
What is the InChIKey of 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is KOPSRZCZMRTQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-32(2)22-6-3-20(15-22)29(32)40-17-21(28(37-40)24-9-10-25(34)27(36)26(24)35)16-38-13-11-33(12-14-38)18-39(31(43)44-33)23-7-4-19(5-8-23)30(41)42/h4-5,7-10,17,20,22,29H,3,6,11-16,18H2,1-2H3,(H,41,42).
What are the key properties of 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 608.66 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).