N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide

C31H31F2N3O2 — CID 72948095

IUPACN-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIInChI=1S/C31H31F2N3O2/c1-19(22-14-24(32)16-25(33)15-22)36(29(38)30(2,3)4)12-6-7-20-9-10-21-17-31(18-23(21)13-20)26-8-5-11-34-27(26)35-28(31)37/h5-11,13-16,19H,12,17-18H2,1-4H3,(H,34,35,37)/b7-6+/t19-,31-/m1/s1
InChIKeyRZFPBHZKAKASKU-WWWCUWQESA-N
MW515.60 g/mol
LogP6.00
Rot. Bonds5

About N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide (PubChem CID 72948095) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide
PubChem CID72948095
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIInChI=1S/C31H31F2N3O2/c1-19(22-14-24(32)16-25(33)15-22)36(29(38)30(2,3)4)12-6-7-20-9-10-21-17-31(18-23(21)13-20)26-8-5-11-34-27(26)35-28(31)37/h5-11,13-16,19H,12,17-18H2,1-4H3,(H,34,35,37)/b7-6+/t19-,31-/m1/s1
InChIKeyRZFPBHZKAKASKU-WWWCUWQESA-N
XLogP6.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide?
The IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide (CID 72948095) is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide is C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C.
What is the InChIKey of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide?
The InChIKey is RZFPBHZKAKASKU-WWWCUWQESA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-19(22-14-24(32)16-25(33)15-22)36(29(38)30(2,3)4)12-6-7-20-9-10-21-17-31(18-23(21)13-20)26-8-5-11-34-27(26)35-28(31)37/h5-11,13-16,19H,12,17-18H2,1-4H3,(H,34,35,37)/b7-6+/t19-,31-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide?
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide has a molecular weight of 515.60 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]propanamide is sourced from PubChem (CID 72948095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).