N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide

C32H31F2N3O3 — CID 72945137

IUPACN-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1CCOCC1
InChIInChI=1S/C32H31F2N3O3/c1-20(24-15-26(33)17-27(34)16-24)37(30(38)22-8-12-40-13-9-22)11-3-4-21-6-7-23-18-32(19-25(23)14-21)28-5-2-10-35-29(28)36-31(32)39/h2-7,10,14-17,20,22H,8-9,11-13,18-19H2,1H3,(H,35,36,39)/b4-3+/t20-,32-/m1/s1
InChIKeyKADHZTQMULOACF-HAZJNFAISA-N
MW543.61 g/mol
LogP5.38
Rot. Bonds6

About N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide (PubChem CID 72945137) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide
PubChem CID72945137
Molecular FormulaC32H31F2N3O3
Molecular Weight543.61 g/mol
Exact Mass543.23
IUPAC NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1CCOCC1
InChIInChI=1S/C32H31F2N3O3/c1-20(24-15-26(33)17-27(34)16-24)37(30(38)22-8-12-40-13-9-22)11-3-4-21-6-7-23-18-32(19-25(23)14-21)28-5-2-10-35-29(28)36-31(32)39/h2-7,10,14-17,20,22H,8-9,11-13,18-19H2,1H3,(H,35,36,39)/b4-3+/t20-,32-/m1/s1
InChIKeyKADHZTQMULOACF-HAZJNFAISA-N
XLogP5.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide (CID 72945137) is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide is C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1CCOCC1.
What is the InChIKey of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide?
The InChIKey is KADHZTQMULOACF-HAZJNFAISA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-20(24-15-26(33)17-27(34)16-24)37(30(38)22-8-12-40-13-9-22)11-3-4-21-6-7-23-18-32(19-25(23)14-21)28-5-2-10-35-29(28)36-31(32)39/h2-7,10,14-17,20,22H,8-9,11-13,18-19H2,1H3,(H,35,36,39)/b4-3+/t20-,32-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide?
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]oxane-4-carboxamide is sourced from PubChem (CID 72945137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).