2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C30H25FN6O2S — CID 178117714

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc4c(c3)CCNC4)cc2C1=O
InChIInChI=1S/C30H25FN6O2S/c31-24-14-19(4-3-18-5-6-21-15-32-8-7-20(21)12-18)13-22-23(24)16-37(29(22)39)27(28(38)35-30-33-9-11-40-30)26-25-2-1-10-36(25)17-34-26/h5-6,9,11-14,17,27,32H,1-2,7-8,10,15-16H2,(H,33,35,38)
InChIKeyRSAKBTFCPKTXMX-UHFFFAOYSA-N
MW552.64 g/mol
LogP3.81
Rot. Bonds4

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 178117714) has the molecular formula C30H25FN6O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID178117714
Molecular FormulaC30H25FN6O2S
Molecular Weight552.64 g/mol
Exact Mass552.17
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc4c(c3)CCNC4)cc2C1=O
InChIInChI=1S/C30H25FN6O2S/c31-24-14-19(4-3-18-5-6-21-15-32-8-7-20(21)12-18)13-22-23(24)16-37(29(22)39)27(28(38)35-30-33-9-11-40-30)26-25-2-1-10-36(25)17-34-26/h5-6,9,11-14,17,27,32H,1-2,7-8,10,15-16H2,(H,33,35,38)
InChIKeyRSAKBTFCPKTXMX-UHFFFAOYSA-N
XLogP3.81
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 178117714) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc4c(c3)CCNC4)cc2C1=O.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RSAKBTFCPKTXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2S/c31-24-14-19(4-3-18-5-6-21-15-32-8-7-20(21)12-18)13-22-23(24)16-37(29(22)39)27(28(38)35-30-33-9-11-40-30)26-25-2-1-10-36(25)17-34-26/h5-6,9,11-14,17,27,32H,1-2,7-8,10,15-16H2,(H,33,35,38).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 552.64 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 178117714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).