2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C27H24FN3O3S — CID 163282168

About 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282168) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 163282168
• Molecular Formula: C27H24FN3O3S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: O=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(-c4cncc(F)c4)cc3)c12
• InChI: InChI=1S/C27H24FN3O3S/c28-20-7-18(12-29-13-20)17-3-1-16(2-4-17)14-31-6-5-23-24(31)22(15-35-23)25(32)30-21-10-27(11-21)8-19(9-27)26(33)34/h1-7,12-13,15,19,21H,8-11,14H2,(H,30,32)(H,33,34)
• InChIKey: OODYEXFXHWBSHC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282168) is 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(-c4cncc(F)c4)cc3)c12.

What is the InChIKey of 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is OODYEXFXHWBSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c28-20-7-18(12-29-13-20)17-3-1-16(2-4-17)14-31-6-5-23-24(31)22(15-35-23)25(32)30-21-10-27(11-21)8-19(9-27)26(33)34/h1-7,12-13,15,19,21H,8-11,14H2,(H,30,32)(H,33,34).

What are the key properties of 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 489.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).