N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide

C24H22FIN4O3S — CID 89318356

About N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide

N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide (PubChem CID 89318356) has the molecular formula C24H22FIN4O3S and a molecular weight of 592.43 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
• PubChem CID: 89318356
• Molecular Formula: C24H22FIN4O3S
• Molecular Weight: 592.43 g/mol
• Exact Mass: 592.04
• IUPAC Name: N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2cc(-n3cccn3)ccc2c1)c1cc(CI)c(NS(C)(=O)=O)cc1F
• InChI: InChI=1S/C24H22FIN4O3S/c1-15(21-12-19(14-26)23(13-22(21)25)29-34(2,32)33)28-24(31)18-5-4-17-11-20(7-6-16(17)10-18)30-9-3-8-27-30/h3-13,15,29H,14H2,1-2H3,(H,28,31)/t15-/m1/s1
• InChIKey: VQVXROIJQBPTAC-OAHLLOKOSA-N
• XLogP: 4.96
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide?

The IUPAC name of N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide (CID 89318356) is N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide is C[C@@H](NC(=O)c1ccc2cc(-n3cccn3)ccc2c1)c1cc(CI)c(NS(C)(=O)=O)cc1F.

What is the InChIKey of N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide?

The InChIKey is VQVXROIJQBPTAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22FIN4O3S/c1-15(21-12-19(14-26)23(13-22(21)25)29-34(2,32)33)28-24(31)18-5-4-17-11-20(7-6-16(17)10-18)30-9-3-8-27-30/h3-13,15,29H,14H2,1-2H3,(H,28,31)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide?

N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide has a molecular weight of 592.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 89318356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).