2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate

C32H33F2N5O3 — CID 157307503

IUPAC2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate
SMILESC=C1N(CC(=O)Nc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2.O
InChIInChI=1S/C32H31F2N5O2.H2O/c1-19-31(7-2-3-8-31)9-6-27(20-11-22(33)14-23(34)12-20)39(19)18-28(40)37-24-13-21-15-32(16-26(21)36-17-24)25-5-4-10-35-29(25)38-30(32)41;/h4-5,10-14,17,27H,1-3,6-9,15-16,18H2,(H,37,40)(H,35,38,41);1H2/t27-,32?;/m0./s1
InChIKeyZJUCYSFBCFVDPI-VAUWXMEKSA-N
MW573.64 g/mol
LogP4.77
Rot. Bonds4

About 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate

2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate (PubChem CID 157307503) has the molecular formula C32H33F2N5O3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate.

Molecular Properties

Compound Name2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate
PubChem CID157307503
Molecular FormulaC32H33F2N5O3
Molecular Weight573.64 g/mol
Exact Mass573.26
IUPAC Name2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate
SMILESC=C1N(CC(=O)Nc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2.O
InChIInChI=1S/C32H31F2N5O2.H2O/c1-19-31(7-2-3-8-31)9-6-27(20-11-22(33)14-23(34)12-20)39(19)18-28(40)37-24-13-21-15-32(16-26(21)36-17-24)25-5-4-10-35-29(25)38-30(32)41;/h4-5,10-14,17,27H,1-3,6-9,15-16,18H2,(H,37,40)(H,35,38,41);1H2/t27-,32?;/m0./s1
InChIKeyZJUCYSFBCFVDPI-VAUWXMEKSA-N
XLogP4.77
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate with MolForge

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Related Compounds

[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate
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CID 25144931
2-[(6S)-6-(2,6-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 45485692
bis(2-[6-(3,5-difluorophenyl)-3,3-diethyl-4-hydroxy-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide);2-[6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
CID 161320571
2-[2-(2-chlorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]-N-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]acetamide
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2-[(6S)-6-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
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2-[(6R)-6-(4-fluorophenyl)-3,3-bis(hydroxymethyl)-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 147392286
2-[6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)propanamide
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2-[3-(3,5-difluorophenyl)-1,3-dimethyl-5-oxo-1,4-diazaspiro[5.6]dodecan-4-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
CID 75586310
2-[(6S)-6-(3-chlorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
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N-(6-chloro-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)-2-[5-(3,5-difluorophenyl)-7-oxo-1,9-dioxa-3,6-diazacycloundec-6-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate?
The IUPAC name of 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate (CID 157307503) is 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate.
What is the SMILES notation for 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate?
The canonical SMILES for 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate is C=C1N(CC(=O)Nc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2.O.
What is the InChIKey of 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate?
The InChIKey is ZJUCYSFBCFVDPI-VAUWXMEKSA-N. The full InChI is InChI=1S/C32H31F2N5O2.H2O/c1-19-31(7-2-3-8-31)9-6-27(20-11-22(33)14-23(34)12-20)39(19)18-28(40)37-24-13-21-15-32(16-26(21)36-17-24)25-5-4-10-35-29(25)38-30(32)41;/h4-5,10-14,17,27H,1-3,6-9,15-16,18H2,(H,37,40)(H,35,38,41);1H2/t27-,32?;/m0./s1.
What are the key properties of 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate?
2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate has a molecular weight of 573.64 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(3,5-difluorophenyl)-6-methylidene-7-azaspiro[4.5]decan-7-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)acetamide;hydrate is sourced from PubChem (CID 157307503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).