2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide

C29H27F2N5O3 — CID 25144931

IUPAC2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
SMILESCC1(C)NC[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O
InChIInChI=1S/C29H27F2N5O3/c1-28(2)27(39)36(23(14-33-28)17-8-19(30)11-20(31)9-17)15-24(37)34-21-6-5-16-12-29(13-18(16)10-21)22-4-3-7-32-25(22)35-26(29)38/h3-11,23,33H,12-15H2,1-2H3,(H,34,37)(H,32,35,38)/t23-,29?/m0/s1
InChIKeyQBRQTPINXSSUJO-QASNXKAYSA-N
MW531.56 g/mol
LogP3.24
Rot. Bonds4

About 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide

2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide (PubChem CID 25144931) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
PubChem CID25144931
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Name2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
SMILESCC1(C)NC[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O
InChIInChI=1S/C29H27F2N5O3/c1-28(2)27(39)36(23(14-33-28)17-8-19(30)11-20(31)9-17)15-24(37)34-21-6-5-16-12-29(13-18(16)10-21)22-4-3-7-32-25(22)35-26(29)38/h3-11,23,33H,12-15H2,1-2H3,(H,34,37)(H,32,35,38)/t23-,29?/m0/s1
InChIKeyQBRQTPINXSSUJO-QASNXKAYSA-N
XLogP3.24
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?
The IUPAC name of 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide (CID 25144931) is 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide.
What is the SMILES notation for 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?
The canonical SMILES for 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide is CC1(C)NC[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O.
What is the InChIKey of 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?
The InChIKey is QBRQTPINXSSUJO-QASNXKAYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-28(2)27(39)36(23(14-33-28)17-8-19(30)11-20(31)9-17)15-24(37)34-21-6-5-16-12-29(13-18(16)10-21)22-4-3-7-32-25(22)35-26(29)38/h3-11,23,33H,12-15H2,1-2H3,(H,34,37)(H,32,35,38)/t23-,29?/m0/s1.
What are the key properties of 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?
2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide has a molecular weight of 531.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide is sourced from PubChem (CID 25144931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).