3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C33H24F3N5O2 — CID 58553902

IUPAC3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESC[C@@]1(c2cc(F)cc(F)c2)N=C(c2ccccc2F)C(=O)N1C/C=C/c1cnc2c(c1)CC1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C33H24F3N5O2/c1-32(21-13-22(34)15-23(35)14-21)40-28(24-7-2-3-9-26(24)36)30(42)41(32)11-5-6-19-12-20-16-33(17-27(20)38-18-19)25-8-4-10-37-29(25)39-31(33)43/h2-10,12-15,18H,11,16-17H2,1H3,(H,37,39,43)/b6-5+/t32-,33?/m1/s1
InChIKeyZDUKJLXVLZPKEP-JDERIEOQSA-N
MW579.58 g/mol
LogP5.10
Rot. Bonds5

About 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 58553902) has the molecular formula C33H24F3N5O2 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

Compound Name3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
PubChem CID58553902
Molecular FormulaC33H24F3N5O2
Molecular Weight579.58 g/mol
Exact Mass579.19
IUPAC Name3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESC[C@@]1(c2cc(F)cc(F)c2)N=C(c2ccccc2F)C(=O)N1C/C=C/c1cnc2c(c1)CC1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C33H24F3N5O2/c1-32(21-13-22(34)15-23(35)14-21)40-28(24-7-2-3-9-26(24)36)30(42)41(32)11-5-6-19-12-20-16-33(17-27(20)38-18-19)25-8-4-10-37-29(25)39-31(33)43/h2-10,12-15,18H,11,16-17H2,1H3,(H,37,39,43)/b6-5+/t32-,33?/m1/s1
InChIKeyZDUKJLXVLZPKEP-JDERIEOQSA-N
XLogP5.10
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The IUPAC name of 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 58553902) is 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.
What is the SMILES notation for 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The canonical SMILES for 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is C[C@@]1(c2cc(F)cc(F)c2)N=C(c2ccccc2F)C(=O)N1C/C=C/c1cnc2c(c1)CC1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The InChIKey is ZDUKJLXVLZPKEP-JDERIEOQSA-N. The full InChI is InChI=1S/C33H24F3N5O2/c1-32(21-13-22(34)15-23(35)14-21)40-28(24-7-2-3-9-26(24)36)30(42)41(32)11-5-6-19-12-20-16-33(17-27(20)38-18-19)25-8-4-10-37-29(25)39-31(33)43/h2-10,12-15,18H,11,16-17H2,1H3,(H,37,39,43)/b6-5+/t32-,33?/m1/s1.
What are the key properties of 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 579.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 58553902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).