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

C₃₂H₃₄FN₅O₄S — CID 121250888

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250888) has the molecular formula C₃₂H₃₄FN₅O₄S and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121250888
• Molecular Formula: C₃₂H₃₄FN₅O₄S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC[C@@H](c4ccccc4)C3)n2)c1
• InChI: InChI=1S/C32H34FN5O4S/c1-21(2)20-42-26-17-24(16-25(33)18-26)28-14-13-27(32(39)37-43(40,41)30-12-6-11-29(34)36-30)31(35-28)38-15-7-10-23(19-38)22-8-4-3-5-9-22/h3-6,8-9,11-14,16-18,21,23H,7,10,15,19-20H2,1-2H3,(H2,34,36)(H,37,39)/t23-/m1/s1
• InChIKey: FVQWQHKLFQVWGP-HSZRJFAPSA-N
• XLogP: 5.40
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.40
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]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide (CID 121250888) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC[C@@H](c4ccccc4)C3)n2)c1.

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

The InChIKey is FVQWQHKLFQVWGP-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H34FN5O4S/c1-21(2)20-42-26-17-24(16-25(33)18-26)28-14-13-27(32(39)37-43(40,41)30-12-6-11-29(34)36-30)31(35-28)38-15-7-10-23(19-38)22-8-4-3-5-9-22/h3-6,8-9,11-14,16-18,21,23H,7,10,15,19-20H2,1-2H3,(H2,34,36)(H,37,39)/t23-/m1/s1.

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 5.40, 9 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]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-phenylpiperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121250888 — identifiers, structure, computed properties (public domain)

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