5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C40H39ClFN7O5 — CID 174301178

IUPAC5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCCN(c6cccc(-c7cnc8[nH]cc(C9CC9)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H39ClFN7O5/c41-35-29(21-44-36-34(35)28(20-43-36)23-5-6-23)24-3-1-4-25(17-24)48-13-2-12-47(40(48)54)16-11-22-9-14-46(15-10-22)32-19-27-26(18-30(32)42)38(52)49(39(27)53)31-7-8-33(50)45-37(31)51/h1,3-4,17-23,31H,2,5-16H2,(H,43,44)(H,45,50,51)
InChIKeyBUPUIXDNVLUSRO-UHFFFAOYSA-N
MW752.25 g/mol
LogP6.24
Rot. Bonds8

About 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 174301178) has the molecular formula C40H39ClFN7O5 and a molecular weight of 752.25 g/mol. Its IUPAC name is 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID174301178
Molecular FormulaC40H39ClFN7O5
Molecular Weight752.25 g/mol
Exact Mass751.27
IUPAC Name5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCCN(c6cccc(-c7cnc8[nH]cc(C9CC9)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H39ClFN7O5/c41-35-29(21-44-36-34(35)28(20-43-36)23-5-6-23)24-3-1-4-25(17-24)48-13-2-12-47(40(48)54)16-11-22-9-14-46(15-10-22)32-19-27-26(18-30(32)42)38(52)49(39(27)53)31-7-8-33(50)45-37(31)51/h1,3-4,17-23,31H,2,5-16H2,(H,43,44)(H,45,50,51)
InChIKeyBUPUIXDNVLUSRO-UHFFFAOYSA-N
XLogP6.24
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.25
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 174301178) is 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCCN(c6cccc(-c7cnc8[nH]cc(C9CC9)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is BUPUIXDNVLUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClFN7O5/c41-35-29(21-44-36-34(35)28(20-43-36)23-5-6-23)24-3-1-4-25(17-24)48-13-2-12-47(40(48)54)16-11-22-9-14-46(15-10-22)32-19-27-26(18-30(32)42)38(52)49(39(27)53)31-7-8-33(50)45-37(31)51/h1,3-4,17-23,31H,2,5-16H2,(H,43,44)(H,45,50,51).
What are the key properties of 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 752.25 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 174301178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).