2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C30H29FN4O3S — CID 20754932

About 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 20754932) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 20754932
• Molecular Formula: C30H29FN4O3S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: CCc1ccc(S(=O)(=O)NC2CCc3ccc(Nc4ncccc4C(=O)NCc4ccc(F)cc4)cc32)cc1
• InChI: InChI=1S/C30H29FN4O3S/c1-2-20-7-14-25(15-8-20)39(37,38)35-28-16-10-22-9-13-24(18-27(22)28)34-29-26(4-3-17-32-29)30(36)33-19-21-5-11-23(31)12-6-21/h3-9,11-15,17-18,28,35H,2,10,16,19H2,1H3,(H,32,34)(H,33,36)
• InChIKey: BCQVYCIQURSJOD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 20754932) is 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is CCc1ccc(S(=O)(=O)NC2CCc3ccc(Nc4ncccc4C(=O)NCc4ccc(F)cc4)cc32)cc1.

What is the InChIKey of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is BCQVYCIQURSJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-2-20-7-14-25(15-8-20)39(37,38)35-28-16-10-22-9-13-24(18-27(22)28)34-29-26(4-3-17-32-29)30(36)33-19-21-5-11-23(31)12-6-21/h3-9,11-15,17-18,28,35H,2,10,16,19H2,1H3,(H,32,34)(H,33,36).

What are the key properties of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 20754932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).