2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C30H33F2N3O5S — CID 146469334

About 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146469334) has the molecular formula C30H33F2N3O5S and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146469334
• Molecular Formula: C30H33F2N3O5S
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: COc1cc(OCCCN2CCCC2)ccc1-c1csc(N(C)C(=O)C2(CC(=O)O)Cc3cc(F)c(F)cc3C2)n1
• InChI: InChI=1S/C30H33F2N3O5S/c1-34(28(38)30(17-27(36)37)15-19-12-23(31)24(32)13-20(19)16-30)29-33-25(18-41-29)22-7-6-21(14-26(22)39-2)40-11-5-10-35-8-3-4-9-35/h6-7,12-14,18H,3-5,8-11,15-17H2,1-2H3,(H,36,37)
• InChIKey: ZIPZRENBHRATKX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146469334) is 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is COc1cc(OCCCN2CCCC2)ccc1-c1csc(N(C)C(=O)C2(CC(=O)O)Cc3cc(F)c(F)cc3C2)n1.

What is the InChIKey of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is ZIPZRENBHRATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O5S/c1-34(28(38)30(17-27(36)37)15-19-12-23(31)24(32)13-20(19)16-30)29-33-25(18-41-29)22-7-6-21(14-26(22)39-2)40-11-5-10-35-8-3-4-9-35/h6-7,12-14,18H,3-5,8-11,15-17H2,1-2H3,(H,36,37).

What are the key properties of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 585.67 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146469334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).