N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide

C33H32FN5O6S — CID 158039446

About N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide

N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide (PubChem CID 158039446) has the molecular formula C33H32FN5O6S and a molecular weight of 645.71 g/mol. Its IUPAC name is N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide
• PubChem CID: 158039446
• Molecular Formula: C33H32FN5O6S
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.21
• IUPAC Name: N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide
• SMILES: COc1cc2c(cc1NS(=O)(=O)CC(=O)N1CCCC1)CC(C(=O)c1cnn(-c3ccc(Oc4ccccc4F)cc3C)c1N)=C2
• InChI: InChI=1S/C33H32FN5O6S/c1-20-13-24(45-29-8-4-3-7-26(29)34)9-10-28(20)39-33(35)25(18-36-39)32(41)23-14-21-16-27(30(44-2)17-22(21)15-23)37-46(42,43)19-31(40)38-11-5-6-12-38/h3-4,7-10,13,15-18,37H,5-6,11-12,14,19,35H2,1-2H3
• InChIKey: FIEBEPWGHBMTSM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 145.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide?

The IUPAC name of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide (CID 158039446) is N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide.

What is the SMILES notation for N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide?

The canonical SMILES for N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide is COc1cc2c(cc1NS(=O)(=O)CC(=O)N1CCCC1)CC(C(=O)c1cnn(-c3ccc(Oc4ccccc4F)cc3C)c1N)=C2.

What is the InChIKey of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide?

The InChIKey is FIEBEPWGHBMTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O6S/c1-20-13-24(45-29-8-4-3-7-26(29)34)9-10-28(20)39-33(35)25(18-36-39)32(41)23-14-21-16-27(30(44-2)17-22(21)15-23)37-46(42,43)19-31(40)38-11-5-6-12-38/h3-4,7-10,13,15-18,37H,5-6,11-12,14,19,35H2,1-2H3.

What are the key properties of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide?

N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide has a molecular weight of 645.71 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methoxy-3H-inden-5-yl]-2-oxo-2-pyrrolidin-1-ylethanesulfonamide is sourced from PubChem (CID 158039446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).