2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

C29H28FN5O5 — CID 147392286

IUPAC2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
SMILESO=C(CN1C(=O)C(CO)(CO)NC[C@H]1c1ccc(F)cc1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C29H28FN5O5/c30-20-6-3-17(4-7-20)23-13-32-29(15-36,16-37)27(40)35(23)14-24(38)33-21-8-5-18-11-28(12-19(18)10-21)22-2-1-9-31-25(22)34-26(28)39/h1-10,23,32,36-37H,11-16H2,(H,33,38)(H,31,34,39)/t23-,28+/m0/s1
InChIKeyDNCLAIHZBZVZJD-NEKDWFFYSA-N
MW545.57 g/mol
LogP1.04
Rot. Bonds6

About 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (PubChem CID 147392286) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide.

Molecular Properties

Compound Name2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
PubChem CID147392286
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC Name2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
SMILESO=C(CN1C(=O)C(CO)(CO)NC[C@H]1c1ccc(F)cc1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C29H28FN5O5/c30-20-6-3-17(4-7-20)23-13-32-29(15-36,16-37)27(40)35(23)14-24(38)33-21-8-5-18-11-28(12-19(18)10-21)22-2-1-9-31-25(22)34-26(28)39/h1-10,23,32,36-37H,11-16H2,(H,33,38)(H,31,34,39)/t23-,28+/m0/s1
InChIKeyDNCLAIHZBZVZJD-NEKDWFFYSA-N
XLogP1.04
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The IUPAC name of 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (CID 147392286) is 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-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-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The canonical SMILES for 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is O=C(CN1C(=O)C(CO)(CO)NC[C@H]1c1ccc(F)cc1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The InChIKey is DNCLAIHZBZVZJD-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c30-20-6-3-17(4-7-20)23-13-32-29(15-36,16-37)27(40)35(23)14-24(38)33-21-8-5-18-11-28(12-19(18)10-21)22-2-1-9-31-25(22)34-26(28)39/h1-10,23,32,36-37H,11-16H2,(H,33,38)(H,31,34,39)/t23-,28+/m0/s1.
What are the key properties of 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide has a molecular weight of 545.57 g/mol, XLogP of 1.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is sourced from PubChem (CID 147392286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).