4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid

C34H33FN4O5 — CID 135124145

IUPAC4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4F)cc(OC4CCN(C(=O)O)CC4)c32)cc1
InChIInChI=1S/C34H33FN4O5/c1-43-24-9-7-22(8-10-24)21-38-31-26(34(32(38)40)14-4-15-34)19-23(20-30(31)44-25-12-17-37(18-13-25)33(41)42)28-11-16-36-39(28)29-6-3-2-5-27(29)35/h2-3,5-11,16,19-20,25H,4,12-15,17-18,21H2,1H3,(H,41,42)
InChIKeyVGZIRNBITLETDE-UHFFFAOYSA-N
MW596.66 g/mol
LogP6.18
Rot. Bonds7

About 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid

4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid (PubChem CID 135124145) has the molecular formula C34H33FN4O5 and a molecular weight of 596.66 g/mol. Its IUPAC name is 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid
PubChem CID135124145
Molecular FormulaC34H33FN4O5
Molecular Weight596.66 g/mol
Exact Mass596.24
IUPAC Name4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4F)cc(OC4CCN(C(=O)O)CC4)c32)cc1
InChIInChI=1S/C34H33FN4O5/c1-43-24-9-7-22(8-10-24)21-38-31-26(34(32(38)40)14-4-15-34)19-23(20-30(31)44-25-12-17-37(18-13-25)33(41)42)28-11-16-36-39(28)29-6-3-2-5-27(29)35/h2-3,5-11,16,19-20,25H,4,12-15,17-18,21H2,1H3,(H,41,42)
InChIKeyVGZIRNBITLETDE-UHFFFAOYSA-N
XLogP6.18
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid (CID 135124145) is 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4F)cc(OC4CCN(C(=O)O)CC4)c32)cc1.
What is the InChIKey of 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is VGZIRNBITLETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O5/c1-43-24-9-7-22(8-10-24)21-38-31-26(34(32(38)40)14-4-15-34)19-23(20-30(31)44-25-12-17-37(18-13-25)33(41)42)28-11-16-36-39(28)29-6-3-2-5-27(29)35/h2-3,5-11,16,19-20,25H,4,12-15,17-18,21H2,1H3,(H,41,42).
What are the key properties of 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid?
4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5'-[2-(2-fluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-7'-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 135124145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).