2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C49H50FN9O6S — CID 156505532

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1NC(=O)C2(Nc3ccc(C4CCN(CC(=O)N5CCC(Oc6ccc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cc6)CC5)CC4)cc3)CC1C2
InChIInChI=1S/C49H50FN9O6S/c50-39-23-32(22-37-38(39)26-59(46(37)63)43(45(62)54-48-51-15-21-66-48)42-40-2-1-16-58(40)28-52-42)30-5-9-35(10-6-30)65-36-13-19-57(20-14-36)41(60)27-56-17-11-31(12-18-56)29-3-7-34(8-4-29)55-49-24-33(25-49)44(61)53-47(49)64/h3-10,15,21-23,28,31,33,36,43,55H,1-2,11-14,16-20,24-27H2,(H,51,54,62)(H,53,61,64)
InChIKeyBIYKLUMGWULHLA-UHFFFAOYSA-N
MW912.06 g/mol
LogP5.89
Rot. Bonds12

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505532) has the molecular formula C49H50FN9O6S and a molecular weight of 912.06 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505532
Molecular FormulaC49H50FN9O6S
Molecular Weight912.06 g/mol
Exact Mass911.36
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1NC(=O)C2(Nc3ccc(C4CCN(CC(=O)N5CCC(Oc6ccc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cc6)CC5)CC4)cc3)CC1C2
InChIInChI=1S/C49H50FN9O6S/c50-39-23-32(22-37-38(39)26-59(46(37)63)43(45(62)54-48-51-15-21-66-48)42-40-2-1-16-58(40)28-52-42)30-5-9-35(10-6-30)65-36-13-19-57(20-14-36)41(60)27-56-17-11-31(12-18-56)29-3-7-34(8-4-29)55-49-24-33(25-49)44(61)53-47(49)64/h3-10,15,21-23,28,31,33,36,43,55H,1-2,11-14,16-20,24-27H2,(H,51,54,62)(H,53,61,64)
InChIKeyBIYKLUMGWULHLA-UHFFFAOYSA-N
XLogP5.89
TPSA171.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.06
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505532) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1NC(=O)C2(Nc3ccc(C4CCN(CC(=O)N5CCC(Oc6ccc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cc6)CC5)CC4)cc3)CC1C2.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BIYKLUMGWULHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50FN9O6S/c50-39-23-32(22-37-38(39)26-59(46(37)63)43(45(62)54-48-51-15-21-66-48)42-40-2-1-16-58(40)28-52-42)30-5-9-35(10-6-30)65-36-13-19-57(20-14-36)41(60)27-56-17-11-31(12-18-56)29-3-7-34(8-4-29)55-49-24-33(25-49)44(61)53-47(49)64/h3-10,15,21-23,28,31,33,36,43,55H,1-2,11-14,16-20,24-27H2,(H,51,54,62)(H,53,61,64).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 912.06 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).