N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C29H37FN6O4S — CID 137442765

About N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 137442765) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
• PubChem CID: 137442765
• Molecular Formula: C29H37FN6O4S
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.26
• IUPAC Name: N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
• SMILES: COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)c1
• InChI: InChI=1S/C29H37FN6O4S/c1-20-17-35(18-21(2)34(20)3)19-22-5-6-26(27(30)11-22)23-12-24(15-31-14-23)33-41(37,38)28-13-25(16-32-29(28)39-4)36-7-9-40-10-8-36/h5-6,11-16,20-21,33H,7-10,17-19H2,1-4H3/t20-,21+
• InChIKey: GNXXCCVRCWSHPV-OYRHEFFESA-N
• XLogP: 3.45
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The IUPAC name of N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 137442765) is N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

What is the SMILES notation for N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The canonical SMILES for N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)c1.

What is the InChIKey of N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The InChIKey is GNXXCCVRCWSHPV-OYRHEFFESA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-20-17-35(18-21(2)34(20)3)19-22-5-6-26(27(30)11-22)23-12-24(15-31-14-23)33-41(37,38)28-13-25(16-32-29(28)39-4)36-7-9-40-10-8-36/h5-6,11-16,20-21,33H,7-10,17-19H2,1-4H3/t20-,21+.

What are the key properties of N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 584.72 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 137442765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).