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

C28H34FN5O2S — CID 138714945

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

N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 138714945) has the molecular formula C28H34FN5O2S and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 138714945
• Molecular Formula: C28H34FN5O2S
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(N)n3)c(N3C[C@H](C)CC3(C)C)n2)c1
• InChI: InChI=1S/C28H34FN5O2S/c1-17(2)16-36-21-12-19(11-20(29)13-21)23-10-9-22(26(31-23)34-15-18(3)14-28(34,4)5)27(35)33-37-25-8-6-7-24(30)32-25/h6-13,17-18H,14-16H2,1-5H3,(H2,30,32)(H,33,35)/t18-/m1/s1
• InChIKey: WEMVJEXMVBJAQP-GOSISDBHSA-N
• XLogP: 5.96
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 138714945) is N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(N)n3)c(N3C[C@H](C)CC3(C)C)n2)c1.

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

The InChIKey is WEMVJEXMVBJAQP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34FN5O2S/c1-17(2)16-36-21-12-19(11-20(29)13-21)23-10-9-22(26(31-23)34-15-18(3)14-28(34,4)5)27(35)33-37-25-8-6-7-24(30)32-25/h6-13,17-18H,14-16H2,1-5H3,(H2,30,32)(H,33,35)/t18-/m1/s1.

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

N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 5.96, 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)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138714945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).