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

C45H48FN11O5S — CID 156505655

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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(C3CCN(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C45H48FN11O5S/c46-35-21-29(20-33-34(35)24-56(44(33)62)41(43(61)52-45-47-13-19-63-45)40-37-2-1-14-55(37)26-48-40)30-22-49-57(23-30)32-11-17-54(18-12-32)39(59)25-53-15-9-28(10-16-53)27-3-5-31(6-4-27)50-36-7-8-38(58)51-42(36)60/h3-6,13,19-23,26,28,32,36,41,50H,1-2,7-12,14-18,24-25H2,(H,47,52,61)(H,51,58,60)/t36-,41?/m0/s1
InChIKeyBDPAQPVCWFEGLC-ZKDJKKMOSA-N
MW874.02 g/mol
LogP4.88
Rot. Bonds11

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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 156505655) has the molecular formula C45H48FN11O5S and a molecular weight of 874.02 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505655
Molecular FormulaC45H48FN11O5S
Molecular Weight874.02 g/mol
Exact Mass873.35
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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(C3CCN(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C45H48FN11O5S/c46-35-21-29(20-33-34(35)24-56(44(33)62)41(43(61)52-45-47-13-19-63-45)40-37-2-1-14-55(37)26-48-40)30-22-49-57(23-30)32-11-17-54(18-12-32)39(59)25-53-15-9-28(10-16-53)27-3-5-31(6-4-27)50-36-7-8-38(58)51-42(36)60/h3-6,13,19-23,26,28,32,36,41,50H,1-2,7-12,14-18,24-25H2,(H,47,52,61)(H,51,58,60)/t36-,41?/m0/s1
InChIKeyBDPAQPVCWFEGLC-ZKDJKKMOSA-N
XLogP4.88
TPSA179.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.02
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[1-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505655) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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(C3CCN(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3)cc2)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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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 BDPAQPVCWFEGLC-ZKDJKKMOSA-N. The full InChI is InChI=1S/C45H48FN11O5S/c46-35-21-29(20-33-34(35)24-56(44(33)62)41(43(61)52-45-47-13-19-63-45)40-37-2-1-14-55(37)26-48-40)30-22-49-57(23-30)32-11-17-54(18-12-32)39(59)25-53-15-9-28(10-16-53)27-3-5-31(6-4-27)50-36-7-8-38(58)51-42(36)60/h3-6,13,19-23,26,28,32,36,41,50H,1-2,7-12,14-18,24-25H2,(H,47,52,61)(H,51,58,60)/t36-,41?/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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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 874.02 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-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 156505655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).