2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

C45H57F2N5O3 — CID 50940010

IUPAC2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
SMILESCCCCCCCCCCCN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCCCC2
InChIInChI=1S/C45H57F2N5O3/c1-3-4-5-6-7-8-9-12-15-23-51-31-43(2,34-25-35(46)27-36(47)26-34)52(42(55)45(51)20-13-10-11-14-21-45)30-39(53)49-37-19-18-32-28-44(29-33(32)24-37)38-17-16-22-48-40(38)50-41(44)54/h16-19,22,24-27H,3-15,20-21,23,28-31H2,1-2H3,(H,49,53)(H,48,50,54)/t43-,44+/m0/s1
InChIKeySTNOEVZFUJBSST-JCGOJSMZSA-N
MW753.98 g/mol
LogP8.97
Rot. Bonds14

About 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (PubChem CID 50940010) has the molecular formula C45H57F2N5O3 and a molecular weight of 753.98 g/mol. Its IUPAC name is 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
PubChem CID50940010
Molecular FormulaC45H57F2N5O3
Molecular Weight753.98 g/mol
Exact Mass753.44
IUPAC Name2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
SMILESCCCCCCCCCCCN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCCCC2
InChIInChI=1S/C45H57F2N5O3/c1-3-4-5-6-7-8-9-12-15-23-51-31-43(2,34-25-35(46)27-36(47)26-34)52(42(55)45(51)20-13-10-11-14-21-45)30-39(53)49-37-19-18-32-28-44(29-33(32)24-37)38-17-16-22-48-40(38)50-41(44)54/h16-19,22,24-27H,3-15,20-21,23,28-31H2,1-2H3,(H,49,53)(H,48,50,54)/t43-,44+/m0/s1
InChIKeySTNOEVZFUJBSST-JCGOJSMZSA-N
XLogP8.97
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.98
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The IUPAC name of 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (CID 50940010) is 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-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-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is CCCCCCCCCCCN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCCCC2.
What is the InChIKey of 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
The InChIKey is STNOEVZFUJBSST-JCGOJSMZSA-N. The full InChI is InChI=1S/C45H57F2N5O3/c1-3-4-5-6-7-8-9-12-15-23-51-31-43(2,34-25-35(46)27-36(47)26-34)52(42(55)45(51)20-13-10-11-14-21-45)30-39(53)49-37-19-18-32-28-44(29-33(32)24-37)38-17-16-22-48-40(38)50-41(44)54/h16-19,22,24-27H,3-15,20-21,23,28-31H2,1-2H3,(H,49,53)(H,48,50,54)/t43-,44+/m0/s1.
What are the key properties of 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?
2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide has a molecular weight of 753.98 g/mol, XLogP of 8.97, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3,5-difluorophenyl)-3-methyl-5-oxo-1-undecyl-1,4-diazaspiro[5.6]dodecan-4-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is sourced from PubChem (CID 50940010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).