4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide

C28H27ClF2N6OS — CID 163757094

About 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide (PubChem CID 163757094) has the molecular formula C28H27ClF2N6OS and a molecular weight of 569.08 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide
• PubChem CID: 163757094
• Molecular Formula: C28H27ClF2N6OS
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide
• SMILES: CN1C[C@@H](NC(=O)c2ccc(-c3cc(-c4cnn(C)c4)cnc3N)cc2F)C(S)[C@H](c2ccc(F)c(Cl)c2)C1
• InChI: InChI=1S/C28H27ClF2N6OS/c1-36-13-21(15-4-6-23(30)22(29)8-15)26(39)25(14-36)35-28(38)19-5-3-16(9-24(19)31)20-7-17(10-33-27(20)32)18-11-34-37(2)12-18/h3-12,21,25-26,39H,13-14H2,1-2H3,(H2,32,33)(H,35,38)/t21-,25+,26?/m0/s1
• InChIKey: LUZVHYQJSOXEFH-WHEVYROXSA-N
• XLogP: 4.79
• TPSA: 89.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide?

The IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide (CID 163757094) is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide is CN1C[C@@H](NC(=O)c2ccc(-c3cc(-c4cnn(C)c4)cnc3N)cc2F)C(S)[C@H](c2ccc(F)c(Cl)c2)C1.

What is the InChIKey of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide?

The InChIKey is LUZVHYQJSOXEFH-WHEVYROXSA-N. The full InChI is InChI=1S/C28H27ClF2N6OS/c1-36-13-21(15-4-6-23(30)22(29)8-15)26(39)25(14-36)35-28(38)19-5-3-16(9-24(19)31)20-7-17(10-33-27(20)32)18-11-34-37(2)12-18/h3-12,21,25-26,39H,13-14H2,1-2H3,(H2,32,33)(H,35,38)/t21-,25+,26?/m0/s1.

What are the key properties of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide?

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide has a molecular weight of 569.08 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 163757094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).