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

C47H49FN10O6S — CID 156505537

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)nc2)C(=O)N1
InChIInChI=1S/C47H49FN10O6S/c48-36-23-30(22-34-35(36)25-58(46(34)63)43(45(62)54-47-49-15-21-65-47)42-39-2-1-16-57(39)27-51-42)28-3-6-32(7-4-28)64-33-13-19-56(20-14-33)41(60)26-55-17-11-29(12-18-55)37-8-5-31(24-50-37)52-38-9-10-40(59)53-44(38)61/h3-8,15,21-24,27,29,33,38,43,52H,1-2,9-14,16-20,25-26H2,(H,49,54,62)(H,53,59,61)
InChIKeyYIQIQSGRVRYYRA-UHFFFAOYSA-N
MW901.04 g/mol
LogP5.29
Rot. Bonds12

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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 156505537) has the molecular formula C47H49FN10O6S and a molecular weight of 901.04 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505537
Molecular FormulaC47H49FN10O6S
Molecular Weight901.04 g/mol
Exact Mass900.35
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)nc2)C(=O)N1
InChIInChI=1S/C47H49FN10O6S/c48-36-23-30(22-34-35(36)25-58(46(34)63)43(45(62)54-47-49-15-21-65-47)42-39-2-1-16-57(39)27-51-42)28-3-6-32(7-4-28)64-33-13-19-56(20-14-33)41(60)26-55-17-11-29(12-18-55)37-8-5-31(24-50-37)52-38-9-10-40(59)53-44(38)61/h3-8,15,21-24,27,29,33,38,43,52H,1-2,9-14,16-20,25-26H2,(H,49,54,62)(H,53,59,61)
InChIKeyYIQIQSGRVRYYRA-UHFFFAOYSA-N
XLogP5.29
TPSA183.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.04
LogP ≤ 55.29
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-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505537) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)nc2)C(=O)N1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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 YIQIQSGRVRYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN10O6S/c48-36-23-30(22-34-35(36)25-58(46(34)63)43(45(62)54-47-49-15-21-65-47)42-39-2-1-16-57(39)27-51-42)28-3-6-32(7-4-28)64-33-13-19-56(20-14-33)41(60)26-55-17-11-29(12-18-55)37-8-5-31(24-50-37)52-38-9-10-40(59)53-44(38)61/h3-8,15,21-24,27,29,33,38,43,52H,1-2,9-14,16-20,25-26H2,(H,49,54,62)(H,53,59,61).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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 901.04 g/mol, XLogP of 5.29, 12 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-[4-[1-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]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 156505537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).