3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide

C29H23F5N4O4 — CID 118030834

IUPAC3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2ccc3c(c2)C(F)(F)C2(O3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C29H23F5N4O4/c1-15-18(16-6-3-2-4-7-16)13-21(25(40)38(15)14-27(30,31)32)36-24(39)17-9-10-22-20(12-17)29(33,34)28(42-22)19-8-5-11-35-23(19)37-26(28)41/h2-12,15,18,21H,13-14H2,1H3,(H,36,39)(H,35,37,41)/t15-,18-,21+,28?/m1/s1
InChIKeyHANJMCYMFGLBMC-XFHXTVHGSA-N
MW586.52 g/mol
LogP4.48
Rot. Bonds4

About 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide

3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide (PubChem CID 118030834) has the molecular formula C29H23F5N4O4 and a molecular weight of 586.52 g/mol. Its IUPAC name is 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide
PubChem CID118030834
Molecular FormulaC29H23F5N4O4
Molecular Weight586.52 g/mol
Exact Mass586.16
IUPAC Name3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2ccc3c(c2)C(F)(F)C2(O3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C29H23F5N4O4/c1-15-18(16-6-3-2-4-7-16)13-21(25(40)38(15)14-27(30,31)32)36-24(39)17-9-10-22-20(12-17)29(33,34)28(42-22)19-8-5-11-35-23(19)37-26(28)41/h2-12,15,18,21H,13-14H2,1H3,(H,36,39)(H,35,37,41)/t15-,18-,21+,28?/m1/s1
InChIKeyHANJMCYMFGLBMC-XFHXTVHGSA-N
XLogP4.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide (CID 118030834) is 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide is C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2ccc3c(c2)C(F)(F)C2(O3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.
What is the InChIKey of 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide?
The InChIKey is HANJMCYMFGLBMC-XFHXTVHGSA-N. The full InChI is InChI=1S/C29H23F5N4O4/c1-15-18(16-6-3-2-4-7-16)13-21(25(40)38(15)14-27(30,31)32)36-24(39)17-9-10-22-20(12-17)29(33,34)28(42-22)19-8-5-11-35-23(19)37-26(28)41/h2-12,15,18,21H,13-14H2,1H3,(H,36,39)(H,35,37,41)/t15-,18-,21+,28?/m1/s1.
What are the key properties of 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide?
3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide has a molecular weight of 586.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxospiro[1-benzofuran-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide is sourced from PubChem (CID 118030834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).