7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one

C33H33FN4O3 — CID 135124438

IUPAC7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCNCC4F)c32)cc1
InChIInChI=1S/C33H33FN4O3/c1-40-25-10-8-22(9-11-25)21-37-31-26(33(32(37)39)14-5-15-33)18-23(19-30(31)41-29-13-16-35-20-27(29)34)28-12-17-36-38(28)24-6-3-2-4-7-24/h2-4,6-12,17-19,27,29,35H,5,13-16,20-21H2,1H3
InChIKeyRTIVHPRXIQRTOQ-UHFFFAOYSA-N
MW552.65 g/mol
LogP5.60
Rot. Bonds7

About 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one

7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135124438) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135124438
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCNCC4F)c32)cc1
InChIInChI=1S/C33H33FN4O3/c1-40-25-10-8-22(9-11-25)21-37-31-26(33(32(37)39)14-5-15-33)18-23(19-30(31)41-29-13-16-35-20-27(29)34)28-12-17-36-38(28)24-6-3-2-4-7-24/h2-4,6-12,17-19,27,29,35H,5,13-16,20-21H2,1H3
InChIKeyRTIVHPRXIQRTOQ-UHFFFAOYSA-N
XLogP5.60
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one (CID 135124438) is 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCNCC4F)c32)cc1.
What is the InChIKey of 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is RTIVHPRXIQRTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-40-25-10-8-22(9-11-25)21-37-31-26(33(32(37)39)14-5-15-33)18-23(19-30(31)41-29-13-16-35-20-27(29)34)28-12-17-36-38(28)24-6-3-2-4-7-24/h2-4,6-12,17-19,27,29,35H,5,13-16,20-21H2,1H3.
What are the key properties of 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 552.65 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(3-fluoropiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135124438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).