N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide

C34H45FN6O4S — CID 10461946

About N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide

N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (PubChem CID 10461946) has the molecular formula C34H45FN6O4S and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
• PubChem CID: 10461946
• Molecular Formula: C34H45FN6O4S
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.32
• IUPAC Name: N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
• SMILES: Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1
• InChI: InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
• InChIKey: WDGJSLVWUQWGTB-CDZUIXILSA-N
• XLogP: 3.51
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

The IUPAC name of N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (CID 10461946) is N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide.

What is the SMILES notation for N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

The canonical SMILES for N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1.

What is the InChIKey of N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

The InChIKey is WDGJSLVWUQWGTB-CDZUIXILSA-N. The full InChI is InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1.

What are the key properties of N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide has a molecular weight of 652.84 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 10461946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).