(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C34H31F3N6O3S — CID 175730338

About (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175730338) has the molecular formula C34H31F3N6O3S and a molecular weight of 660.72 g/mol. Its IUPAC name is (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 175730338
• Molecular Formula: C34H31F3N6O3S
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.21
• IUPAC Name: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)[C@@H](c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2C(F)(F)F)C1=O
• InChI: InChI=1S/C34H31F3N6O3S/c35-34(36,37)27-17-23(8-5-21-3-6-22(7-4-21)18-41-13-9-24(44)10-14-41)16-25-26(27)19-43(32(25)46)30(31(45)40-33-38-11-15-47-33)29-28-2-1-12-42(28)20-39-29/h3-4,6-7,11,15-17,20,24,30,44H,1-2,9-10,12-14,18-19H2,(H,38,40,45)/t30-/m1/s1
• InChIKey: MLTNBJIUARZXFF-SSEXGKCCSA-N
• XLogP: 5.00
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 175730338) is (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)[C@@H](c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2C(F)(F)F)C1=O.

What is the InChIKey of (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is MLTNBJIUARZXFF-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H31F3N6O3S/c35-34(36,37)27-17-23(8-5-21-3-6-22(7-4-21)18-41-13-9-24(44)10-14-41)16-25-26(27)19-43(32(25)46)30(31(45)40-33-38-11-15-47-33)29-28-2-1-12-42(28)20-39-29/h3-4,6-7,11,15-17,20,24,30,44H,1-2,9-10,12-14,18-19H2,(H,38,40,45)/t30-/m1/s1.

What are the key properties of (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 660.72 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175730338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).