2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

C30H25F4N5O4 — CID 89241275

IUPAC2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
SMILESO=CC1(N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)NCC(F)(F)F)CCc2cc(F)ccc21
InChIInChI=1S/C30H25F4N5O4/c31-20-4-6-22-17(10-20)7-8-29(22,16-40)39(27(43)36-15-30(32,33)34)14-24(41)37-21-5-3-18-12-28(13-19(18)11-21)23-2-1-9-35-25(23)38-26(28)42/h1-6,9-11,16H,7-8,12-15H2,(H,36,43)(H,37,41)(H,35,38,42)/t28-,29?/m1/s1
InChIKeyDCGLGAIBWRWYDR-FICMROCWSA-N
MW595.55 g/mol
LogP3.76
Rot. Bonds6

About 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (PubChem CID 89241275) has the molecular formula C30H25F4N5O4 and a molecular weight of 595.55 g/mol. Its IUPAC name is 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
PubChem CID89241275
Molecular FormulaC30H25F4N5O4
Molecular Weight595.55 g/mol
Exact Mass595.18
IUPAC Name2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
SMILESO=CC1(N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)NCC(F)(F)F)CCc2cc(F)ccc21
InChIInChI=1S/C30H25F4N5O4/c31-20-4-6-22-17(10-20)7-8-29(22,16-40)39(27(43)36-15-30(32,33)34)14-24(41)37-21-5-3-18-12-28(13-19(18)11-21)23-2-1-9-35-25(23)38-26(28)42/h1-6,9-11,16H,7-8,12-15H2,(H,36,43)(H,37,41)(H,35,38,42)/t28-,29?/m1/s1
InChIKeyDCGLGAIBWRWYDR-FICMROCWSA-N
XLogP3.76
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The IUPAC name of 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (CID 89241275) is 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-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-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The canonical SMILES for 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is O=CC1(N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)NCC(F)(F)F)CCc2cc(F)ccc21.
What is the InChIKey of 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The InChIKey is DCGLGAIBWRWYDR-FICMROCWSA-N. The full InChI is InChI=1S/C30H25F4N5O4/c31-20-4-6-22-17(10-20)7-8-29(22,16-40)39(27(43)36-15-30(32,33)34)14-24(41)37-21-5-3-18-12-28(13-19(18)11-21)23-2-1-9-35-25(23)38-26(28)42/h1-6,9-11,16H,7-8,12-15H2,(H,36,43)(H,37,41)(H,35,38,42)/t28-,29?/m1/s1.
What are the key properties of 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide has a molecular weight of 595.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-formyl-2,3-dihydroinden-1-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is sourced from PubChem (CID 89241275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).