4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine

C28H19ClFN7O4S — CID 170699261

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 170699261) has the molecular formula C28H19ClFN7O4S and a molecular weight of 604.02 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 170699261
• Molecular Formula: C28H19ClFN7O4S
• Molecular Weight: 604.02 g/mol
• Exact Mass: 603.09
• IUPAC Name: 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: O=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1
• InChI: InChI=1S/C28H19ClFN7O4S/c29-24-14-31-28(33-19-13-32-35(16-19)15-18-10-11-20(37(38)39)12-25(18)30)34-27(24)23-17-36(26-9-5-4-8-22(23)26)42(40,41)21-6-2-1-3-7-21/h1-14,16-17H,15H2,(H,31,33,34)
• InChIKey: JMXYHXWDZGVVCQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 137.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine (CID 170699261) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine is O=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1.

What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is JMXYHXWDZGVVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN7O4S/c29-24-14-31-28(33-19-13-32-35(16-19)15-18-10-11-20(37(38)39)12-25(18)30)34-27(24)23-17-36(26-9-5-4-8-22(23)26)42(40,41)21-6-2-1-3-7-21/h1-14,16-17H,15H2,(H,31,33,34).

What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 604.02 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(2-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 170699261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).