2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C45H47F2N11O6S — CID 156505551

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C45H47F2N11O6S/c46-32-19-26(18-30-31(32)24-57(43(30)63)40(42(62)53-44-48-11-17-65-44)39-36-2-1-12-56(36)25-49-39)27-22-50-58(23-27)29-7-13-55(14-8-29)38(60)21-45(64)9-15-54(16-10-45)35-5-3-28(20-33(35)47)51-34-4-6-37(59)52-41(34)61/h3,5,11,17-20,22-23,25,29,34,40,51,64H,1-2,4,6-10,12-16,21,24H2,(H,48,53,62)(H,52,59,61)/t34-,40?/m0/s1
InChIKeyMJMHZVSQETYJKA-ROLZWKQRSA-N
MW908.00 g/mol
LogP4.57
Rot. Bonds11

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505551) has the molecular formula C45H47F2N11O6S and a molecular weight of 908.00 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505551
Molecular FormulaC45H47F2N11O6S
Molecular Weight908.00 g/mol
Exact Mass907.34
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C45H47F2N11O6S/c46-32-19-26(18-30-31(32)24-57(43(30)63)40(42(62)53-44-48-11-17-65-44)39-36-2-1-12-56(36)25-49-39)27-22-50-58(23-27)29-7-13-55(14-8-29)38(60)21-45(64)9-15-54(16-10-45)35-5-3-28(20-33(35)47)51-34-4-6-37(59)52-41(34)61/h3,5,11,17-20,22-23,25,29,34,40,51,64H,1-2,4,6-10,12-16,21,24H2,(H,48,53,62)(H,52,59,61)/t34-,40?/m0/s1
InChIKeyMJMHZVSQETYJKA-ROLZWKQRSA-N
XLogP4.57
TPSA199.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.00
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505551) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MJMHZVSQETYJKA-ROLZWKQRSA-N. The full InChI is InChI=1S/C45H47F2N11O6S/c46-32-19-26(18-30-31(32)24-57(43(30)63)40(42(62)53-44-48-11-17-65-44)39-36-2-1-12-56(36)25-49-39)27-22-50-58(23-27)29-7-13-55(14-8-29)38(60)21-45(64)9-15-54(16-10-45)35-5-3-28(20-33(35)47)51-34-4-6-37(59)52-41(34)61/h3,5,11,17-20,22-23,25,29,34,40,51,64H,1-2,4,6-10,12-16,21,24H2,(H,48,53,62)(H,52,59,61)/t34-,40?/m0/s1.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 908.00 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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-[1-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).