N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C26H30FN5O4S — CID 130302663

About N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302663) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
• PubChem CID: 130302663
• Molecular Formula: C26H30FN5O4S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
• SMILES: COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1
• InChI: InChI=1S/C26H30FN5O4S/c1-35-26-25(16-22(17-29-26)32-10-12-36-13-11-32)37(33,34)30-21-6-7-28-24(15-21)19-4-5-20(23(27)14-19)18-31-8-2-3-9-31/h4-7,14-17H,2-3,8-13,18H2,1H3,(H,28,30)
• InChIKey: GSTDYYUWLONXFM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The IUPAC name of N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302663) is N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

What is the SMILES notation for N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The canonical SMILES for N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1.

What is the InChIKey of N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The InChIKey is GSTDYYUWLONXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-35-26-25(16-22(17-29-26)32-10-12-36-13-11-32)37(33,34)30-21-6-7-28-24(15-21)19-4-5-20(23(27)14-19)18-31-8-2-3-9-31/h4-7,14-17H,2-3,8-13,18H2,1H3,(H,28,30).

What are the key properties of N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 527.62 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).