N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide

C24H23FN4O3 — CID 97256272

About N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide

N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide (PubChem CID 97256272) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
• PubChem CID: 97256272
• Molecular Formula: C24H23FN4O3
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
• SMILES: C[C@@H](Nc1ccc(C(=O)N[C@H]2CCCc3ccc(F)cc32)cc1[N+](=O)[O-])c1ccccn1
• InChI: InChI=1S/C24H23FN4O3/c1-15(20-6-2-3-12-26-20)27-22-11-9-17(13-23(22)29(31)32)24(30)28-21-7-4-5-16-8-10-18(25)14-19(16)21/h2-3,6,8-15,21,27H,4-5,7H2,1H3,(H,28,30)/t15-,21+/m1/s1
• InChIKey: XITTYGFZRBGCNP-VFNWGFHPSA-N
• XLogP: 5.11
• TPSA: 97.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?

The IUPAC name of N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide (CID 97256272) is N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide.

What is the SMILES notation for N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?

The canonical SMILES for N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide is C[C@@H](Nc1ccc(C(=O)N[C@H]2CCCc3ccc(F)cc32)cc1[N+](=O)[O-])c1ccccn1.

What is the InChIKey of N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?

The InChIKey is XITTYGFZRBGCNP-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-15(20-6-2-3-12-26-20)27-22-11-9-17(13-23(22)29(31)32)24(30)28-21-7-4-5-16-8-10-18(25)14-19(16)21/h2-3,6,8-15,21,27H,4-5,7H2,1H3,(H,28,30)/t15-,21+/m1/s1.

What are the key properties of N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?

N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide has a molecular weight of 434.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide is sourced from PubChem (CID 97256272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).