N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C₂₈H₃₄FN₅O₄S — CID 121250584

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250584) has the molecular formula C₂₈H₃₄FN₅O₄S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121250584
• Molecular Formula: C₂₈H₃₄FN₅O₄S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2nc(N3C[C@@H](C)CC3(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c1
• InChI: InChI=1S/C28H34FN5O4S/c1-17(2)16-38-21-12-19(11-20(29)13-21)26-22(9-10-24(32-26)34-15-18(3)14-28(34,4)5)27(35)33-39(36,37)25-8-6-7-23(30)31-25/h6-13,17-18H,14-16H2,1-5H3,(H2,30,31)(H,33,35)/t18-/m0/s1
• InChIKey: VSLNUASOLSNZSR-SFHVURJKSA-N
• XLogP: 4.64
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250584) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2nc(N3C[C@@H](C)CC3(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c1.

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is VSLNUASOLSNZSR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-17(2)16-38-21-12-19(11-20(29)13-21)26-22(9-10-24(32-26)34-15-18(3)14-28(34,4)5)27(35)33-39(36,37)25-8-6-7-23(30)31-25/h6-13,17-18H,14-16H2,1-5H3,(H2,30,31)(H,33,35)/t18-/m0/s1.

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121250584 — identifiers, structure, computed properties (public domain)

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