2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C29H26Cl2FN7OS — CID 155414401

About 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155414401) has the molecular formula C29H26Cl2FN7OS and a molecular weight of 610.55 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 155414401
• Molecular Formula: C29H26Cl2FN7OS
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.13
• IUPAC Name: 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CCN1CC(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CC(F)C6)nc4c3Cl)cc2)C1
• InChI: InChI=1S/C29H26Cl2FN7OS/c1-2-37-11-18(12-37)16-3-5-17(6-4-16)20-10-22(30)21-14-39(36-25(21)24(20)31)27(28(40)35-29-33-7-8-41-29)26-23-9-19(32)13-38(23)15-34-26/h3-8,10,14-15,18-19,27H,2,9,11-13H2,1H3,(H,33,35,40)
• InChIKey: WYMDVOIOQXMEIC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 155414401) is 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is CCN1CC(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CC(F)C6)nc4c3Cl)cc2)C1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is WYMDVOIOQXMEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN7OS/c1-2-37-11-18(12-37)16-3-5-17(6-4-16)20-10-22(30)21-14-39(36-25(21)24(20)31)27(28(40)35-29-33-7-8-41-29)26-23-9-19(32)13-38(23)15-34-26/h3-8,10,14-15,18-19,27H,2,9,11-13H2,1H3,(H,33,35,40).

What are the key properties of 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 610.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).