2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid

C29H26Cl2FN7O4S — CID 155414024

About 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid

2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid (PubChem CID 155414024) has the molecular formula C29H26Cl2FN7O4S and a molecular weight of 658.54 g/mol. Its IUPAC name is 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid
• PubChem CID: 155414024
• Molecular Formula: C29H26Cl2FN7O4S
• Molecular Weight: 658.54 g/mol
• Exact Mass: 657.11
• IUPAC Name: 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid
• SMILES: CCc1cc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4CC(F)C5)nc3c2Cl)ccc1OCCNC(=O)O
• InChI: InChI=1S/C29H26Cl2FN7O4S/c1-2-15-9-16(3-4-22(15)43-7-5-34-29(41)42)18-11-20(30)19-13-39(37-24(19)23(18)31)26(27(40)36-28-33-6-8-44-28)25-21-10-17(32)12-38(21)14-35-25/h3-4,6,8-9,11,13-14,17,26,34H,2,5,7,10,12H2,1H3,(H,41,42)(H,33,36,40)
• InChIKey: VOQAXNACKHNKKX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.54
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?

The IUPAC name of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid (CID 155414024) is 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?

The canonical SMILES for 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid is CCc1cc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4CC(F)C5)nc3c2Cl)ccc1OCCNC(=O)O.

What is the InChIKey of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?

The InChIKey is VOQAXNACKHNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN7O4S/c1-2-15-9-16(3-4-22(15)43-7-5-34-29(41)42)18-11-20(30)19-13-39(37-24(19)23(18)31)26(27(40)36-28-33-6-8-44-28)25-21-10-17(32)12-38(21)14-35-25/h3-4,6,8-9,11,13-14,17,26,34H,2,5,7,10,12H2,1H3,(H,41,42)(H,33,36,40).

What are the key properties of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?

2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid has a molecular weight of 658.54 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid is sourced from PubChem (CID 155414024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).