6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

C27H29ClFN5O3 — CID 54765118

IUPAC6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C27H29ClFN5O3/c1-26(2,3)34-16-19(24(31-34)17-4-6-21(29)20(28)12-17)15-33-10-8-27(9-11-33)13-23(32-37-27)22-7-5-18(14-30-22)25(35)36/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,35,36)
InChIKeyJVOSVAQPTLOMIE-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.35
Rot. Bonds5

About 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (PubChem CID 54765118) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
PubChem CID54765118
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C27H29ClFN5O3/c1-26(2,3)34-16-19(24(31-34)17-4-6-21(29)20(28)12-17)15-33-10-8-27(9-11-33)13-23(32-37-27)22-7-5-18(14-30-22)25(35)36/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,35,36)
InChIKeyJVOSVAQPTLOMIE-UHFFFAOYSA-N
XLogP5.35
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (CID 54765118) is 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is CC(C)(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?
The InChIKey is JVOSVAQPTLOMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-26(2,3)34-16-19(24(31-34)17-4-6-21(29)20(28)12-17)15-33-10-8-27(9-11-33)13-23(32-37-27)22-7-5-18(14-30-22)25(35)36/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,35,36).
What are the key properties of 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?
6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid has a molecular weight of 526.01 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54765118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).