N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid

C30H38F2N6O6S — CID 164613693

About N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid

N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid (PubChem CID 164613693) has the molecular formula C30H38F2N6O6S and a molecular weight of 648.73 g/mol. Its IUPAC name is N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid.

Molecular Properties

• Compound Name: N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid
• PubChem CID: 164613693
• Molecular Formula: C30H38F2N6O6S
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.25
• IUPAC Name: N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid
• SMILES: COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1.O=CO
• InChI: InChI=1S/C29H36F2N6O4S.CH2O2/c1-20(2)36-10-8-35(9-11-36)19-21-4-5-24(28(31)27(21)30)25-16-22(6-7-32-25)34-42(38,39)26-17-23(18-33-29(26)40-3)37-12-14-41-15-13-37;2-1-3/h4-7,16-18,20H,8-15,19H2,1-3H3,(H,32,34);1H,(H,2,3)
• InChIKey: VTVNYDXDNLZHNF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid?

The IUPAC name of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid (CID 164613693) is N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid.

What is the SMILES notation for N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid?

The canonical SMILES for N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1.O=CO.

What is the InChIKey of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid?

The InChIKey is VTVNYDXDNLZHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S.CH2O2/c1-20(2)36-10-8-35(9-11-36)19-21-4-5-24(28(31)27(21)30)25-16-22(6-7-32-25)34-42(38,39)26-17-23(18-33-29(26)40-3)37-12-14-41-15-13-37;2-1-3/h4-7,16-18,20H,8-15,19H2,1-3H3,(H,32,34);1H,(H,2,3).

What are the key properties of N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid?

N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid has a molecular weight of 648.73 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide;formic acid is sourced from PubChem (CID 164613693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).