3-[6-[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 174301189

IUPAC3-[6-[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(N2Cc3cc(N4CCC(CN5CCCN(c6cccc(-c7cnc8[nH]cc(CC(F)F)c8c7Cl)c6)C5=O)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H38ClF2N7O4/c39-34-29(19-43-35-33(34)24(18-42-35)17-31(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)26-5-6-28-25(16-26)21-48(37(28)51)30-7-8-32(49)44-36(30)50/h1,3-6,15-16,18-19,22,30-31H,2,7-14,17,20-21H2,(H,42,43)(H,44,49,50)
InChIKeyDFHASUUQQKRRKL-UHFFFAOYSA-N
MW730.22 g/mol
LogP6.00
Rot. Bonds8

About 3-[6-[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-[6-[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 174301189) has the molecular formula C38H38ClF2N7O4 and a molecular weight of 730.22 g/mol. Its IUPAC name is 3-[6-[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-[6-[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 CID174301189
Molecular FormulaC38H38ClF2N7O4
Molecular Weight730.22 g/mol
Exact Mass729.26
IUPAC Name3-[6-[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(N2Cc3cc(N4CCC(CN5CCCN(c6cccc(-c7cnc8[nH]cc(CC(F)F)c8c7Cl)c6)C5=O)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H38ClF2N7O4/c39-34-29(19-43-35-33(34)24(18-42-35)17-31(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)26-5-6-28-25(16-26)21-48(37(28)51)30-7-8-32(49)44-36(30)50/h1,3-6,15-16,18-19,22,30-31H,2,7-14,17,20-21H2,(H,42,43)(H,44,49,50)
InChIKeyDFHASUUQQKRRKL-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': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[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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Frequently Asked Questions

What is the IUPAC name of 3-[6-[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-[6-[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 174301189) is 3-[6-[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-[6-[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-[6-[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(N2Cc3cc(N4CCC(CN5CCCN(c6cccc(-c7cnc8[nH]cc(CC(F)F)c8c7Cl)c6)C5=O)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[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 DFHASUUQQKRRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF2N7O4/c39-34-29(19-43-35-33(34)24(18-42-35)17-31(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)26-5-6-28-25(16-26)21-48(37(28)51)30-7-8-32(49)44-36(30)50/h1,3-6,15-16,18-19,22,30-31H,2,7-14,17,20-21H2,(H,42,43)(H,44,49,50).
What are the key properties of 3-[6-[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-[6-[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-[6-[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 174301189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).