5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

C49H57Cl2FN10O6 — CID 154630466

IUPAC5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCN4CC5CC4CN5CCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C49H57Cl2FN10O6/c1-29(45-37(50)11-12-38(52)46(45)51)68-41-21-30(23-54-47(41)53)31-24-55-62(25-31)32-15-19-58(20-16-32)44(65)10-3-5-18-60-27-33-22-34(60)26-59(33)17-4-2-9-42(63)56-39-8-6-7-35-36(39)28-61(49(35)67)40-13-14-43(64)57-48(40)66/h6-8,11-12,21,23-25,29,32-34,40H,2-5,9-10,13-20,22,26-28H2,1H3,(H2,53,54)(H,56,63)(H,57,64,66)/t29-,33?,34?,40?/m1/s1
InChIKeyFQJDRGIHDWXQMX-RMIUOOOXSA-N
MW971.96 g/mol
LogP6.78
Rot. Bonds17

About 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (PubChem CID 154630466) has the molecular formula C49H57Cl2FN10O6 and a molecular weight of 971.96 g/mol. Its IUPAC name is 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

Molecular Properties

Compound Name5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
PubChem CID154630466
Molecular FormulaC49H57Cl2FN10O6
Molecular Weight971.96 g/mol
Exact Mass970.38
IUPAC Name5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCN4CC5CC4CN5CCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C49H57Cl2FN10O6/c1-29(45-37(50)11-12-38(52)46(45)51)68-41-21-30(23-54-47(41)53)31-24-55-62(25-31)32-15-19-58(20-16-32)44(65)10-3-5-18-60-27-33-22-34(60)26-59(33)17-4-2-9-42(63)56-39-8-6-7-35-36(39)28-61(49(35)67)40-13-14-43(64)57-48(40)66/h6-8,11-12,21,23-25,29,32-34,40H,2-5,9-10,13-20,22,26-28H2,1H3,(H2,53,54)(H,56,63)(H,57,64,66)/t29-,33?,34?,40?/m1/s1
InChIKeyFQJDRGIHDWXQMX-RMIUOOOXSA-N
XLogP6.78
TPSA188.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.96
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The IUPAC name of 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (CID 154630466) is 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.
What is the SMILES notation for 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The canonical SMILES for 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCN4CC5CC4CN5CCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The InChIKey is FQJDRGIHDWXQMX-RMIUOOOXSA-N. The full InChI is InChI=1S/C49H57Cl2FN10O6/c1-29(45-37(50)11-12-38(52)46(45)51)68-41-21-30(23-54-47(41)53)31-24-55-62(25-31)32-15-19-58(20-16-32)44(65)10-3-5-18-60-27-33-22-34(60)26-59(33)17-4-2-9-42(63)56-39-8-6-7-35-36(39)28-61(49(35)67)40-13-14-43(64)57-48(40)66/h6-8,11-12,21,23-25,29,32-34,40H,2-5,9-10,13-20,22,26-28H2,1H3,(H2,53,54)(H,56,63)(H,57,64,66)/t29-,33?,34?,40?/m1/s1.
What are the key properties of 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide has a molecular weight of 971.96 g/mol, XLogP of 6.78, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is sourced from PubChem (CID 154630466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).