ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide

C29H29F3N6O4 — CID 145475239

IUPACethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide
SMILESC=CC1=CCCC12C(=O)N(CC(F)(F)F)C(=O)N2CC(=O)Nc1cc2c(cn1)CC1(C2)C(=O)Nc2ncccc21.CC
InChIInChI=1S/C27H23F3N6O4.C2H6/c1-2-17-5-3-7-26(17)23(39)35(14-27(28,29)30)24(40)36(26)13-20(37)33-19-9-15-10-25(11-16(15)12-32-19)18-6-4-8-31-21(18)34-22(25)38;1-2/h2,4-6,8-9,12H,1,3,7,10-11,13-14H2,(H,31,34,38)(H,32,33,37);1-2H3
InChIKeyVOJNGCSASWXCKS-UHFFFAOYSA-N
MW582.58 g/mol
LogP3.90
Rot. Bonds5

About ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide

ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide (PubChem CID 145475239) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide.

Molecular Properties

Compound Nameethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide
PubChem CID145475239
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC Nameethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide
SMILESC=CC1=CCCC12C(=O)N(CC(F)(F)F)C(=O)N2CC(=O)Nc1cc2c(cn1)CC1(C2)C(=O)Nc2ncccc21.CC
InChIInChI=1S/C27H23F3N6O4.C2H6/c1-2-17-5-3-7-26(17)23(39)35(14-27(28,29)30)24(40)36(26)13-20(37)33-19-9-15-10-25(11-16(15)12-32-19)18-6-4-8-31-21(18)34-22(25)38;1-2/h2,4-6,8-9,12H,1,3,7,10-11,13-14H2,(H,31,34,38)(H,32,33,37);1-2H3
InChIKeyVOJNGCSASWXCKS-UHFFFAOYSA-N
XLogP3.90
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide with MolForge

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Related Compounds

2-[2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.6]undecan-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 25173078
2-(2-tert-butyl-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[c]pyridine]-3'-yl]acetamide
CID 46846995
trans-(1R,2R)-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)-2-phenylcyclopropane-1-carboxamide
CID 25206027
2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-trien-3-yl)-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide
CID 25127676
2-(2-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl)-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 46846575
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-[2-(2-methylphenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
CID 58553877
2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
CID 58553946
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
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
CID 25145492
2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
CID 25144931
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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide?
The IUPAC name of ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide (CID 145475239) is ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide.
What is the SMILES notation for ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide?
The canonical SMILES for ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide is C=CC1=CCCC12C(=O)N(CC(F)(F)F)C(=O)N2CC(=O)Nc1cc2c(cn1)CC1(C2)C(=O)Nc2ncccc21.CC.
What is the InChIKey of ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide?
The InChIKey is VOJNGCSASWXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O4.C2H6/c1-2-17-5-3-7-26(17)23(39)35(14-27(28,29)30)24(40)36(26)13-20(37)33-19-9-15-10-25(11-16(15)12-32-19)18-6-4-8-31-21(18)34-22(25)38;1-2/h2,4-6,8-9,12H,1,3,7,10-11,13-14H2,(H,31,34,38)(H,32,33,37);1-2H3.
What are the key properties of ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide?
ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide has a molecular weight of 582.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[9-ethenyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1,3-diazaspiro[4.4]non-8-en-1-yl]-N-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-yl)acetamide is sourced from PubChem (CID 145475239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).