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

C29H34F2N4O4S — CID 121252996

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

N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide (PubChem CID 121252996) has the molecular formula C29H34F2N4O4S and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide
• PubChem CID: 121252996
• Molecular Formula: C29H34F2N4O4S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC(C)CC3(C)C)c2F)c1
• InChI: InChI=1S/C29H34F2N4O4S/c1-17(2)16-39-21-12-19(11-20(30)13-21)22-9-10-23(27(26(22)31)35-15-18(3)14-29(35,4)5)28(36)34-40(37,38)25-8-6-7-24(32)33-25/h6-13,17-18H,14-16H2,1-5H3,(H2,32,33)(H,34,36)
• InChIKey: YAWIMPMXNXZXPH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide (CID 121252996) is N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC(C)CC3(C)C)c2F)c1.

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

The InChIKey is YAWIMPMXNXZXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4S/c1-17(2)16-39-21-12-19(11-20(30)13-21)22-9-10-23(27(26(22)31)35-15-18(3)14-29(35,4)5)28(36)34-40(37,38)25-8-6-7-24(32)33-25/h6-13,17-18H,14-16H2,1-5H3,(H2,32,33)(H,34,36).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide has a molecular weight of 572.68 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)benzamide is sourced from PubChem (CID 121252996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).