3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H38ClF2N7O4 — CID 174301188

IUPAC3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCC(CN5CCCN(c6cccc(-c7cnc8[nH]cc(CC(F)F)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C38H38ClF2N7O4/c39-34-29(19-43-35-33(34)25(18-42-35)16-31(40)41)23-3-1-4-27(15-23)47-12-2-11-46(38(47)52)20-22-9-13-45(14-10-22)26-6-5-24-21-48(37(51)28(24)17-26)30-7-8-32(49)44-36(30)50/h1,3-6,15,17-19,22,30-31H,2,7-14,16,20-21H2,(H,42,43)(H,44,49,50)
InChIKeyMOYSHFTWELMSEG-UHFFFAOYSA-N
MW730.22 g/mol
LogP6.00
Rot. Bonds8

About 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174301188) has the molecular formula C38H38ClF2N7O4 and a molecular weight of 730.22 g/mol. Its IUPAC name is 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174301188
Molecular FormulaC38H38ClF2N7O4
Molecular Weight730.22 g/mol
Exact Mass729.26
IUPAC Name3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCC(CN5CCCN(c6cccc(-c7cnc8[nH]cc(CC(F)F)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C38H38ClF2N7O4/c39-34-29(19-43-35-33(34)25(18-42-35)16-31(40)41)23-3-1-4-27(15-23)47-12-2-11-46(38(47)52)20-22-9-13-45(14-10-22)26-6-5-24-21-48(37(51)28(24)17-26)30-7-8-32(49)44-36(30)50/h1,3-6,15,17-19,22,30-31H,2,7-14,16,20-21H2,(H,42,43)(H,44,49,50)
InChIKeyMOYSHFTWELMSEG-UHFFFAOYSA-N
XLogP6.00
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.22
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[1-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174301120
1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one
CID 177249426
3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171481260
3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171481216
5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 174333470
1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(piperidin-4-ylmethyl)piperazin-2-one
CID 171481125
(3R)-N-[3-[[5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 166841333
3-[6-[1-methyl-5-(3-piperidin-1-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075129
3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167755691
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170384962

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174301188) is 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CCC(CN5CCCN(c6cccc(-c7cnc8[nH]cc(CC(F)F)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MOYSHFTWELMSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF2N7O4/c39-34-29(19-43-35-33(34)25(18-42-35)16-31(40)41)23-3-1-4-27(15-23)47-12-2-11-46(38(47)52)20-22-9-13-45(14-10-22)26-6-5-24-21-48(37(51)28(24)17-26)30-7-8-32(49)44-36(30)50/h1,3-6,15,17-19,22,30-31H,2,7-14,16,20-21H2,(H,42,43)(H,44,49,50).
What are the key properties of 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 730.22 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[3-[3-[4-chloro-3-(2,2-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174301188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).