[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone

C22H25F5N6O2S — CID 177249394

About [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone

[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone (PubChem CID 177249394) has the molecular formula C22H25F5N6O2S and a molecular weight of 532.54 g/mol. Its IUPAC name is [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
• PubChem CID: 177249394
• Molecular Formula: C22H25F5N6O2S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.17
• IUPAC Name: [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
• SMILES: Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)N1CCC(c2ccnc3nc(C4CNCCO4)[nH]c23)CC1
• InChI: InChI=1S/C22H25F5N6O2S/c23-36(24,25,26,27)14-1-2-16(17(28)11-14)22(34)33-8-4-13(5-9-33)15-3-6-30-21-19(15)31-20(32-21)18-12-29-7-10-35-18/h1-3,6,11,13,18,29H,4-5,7-10,12,28H2,(H,30,31,32)
• InChIKey: CSRYNFOKDNYUGO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone (CID 177249394) is [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone is Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)N1CCC(c2ccnc3nc(C4CNCCO4)[nH]c23)CC1.

What is the InChIKey of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?

The InChIKey is CSRYNFOKDNYUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N6O2S/c23-36(24,25,26,27)14-1-2-16(17(28)11-14)22(34)33-8-4-13(5-9-33)15-3-6-30-21-19(15)31-20(32-21)18-12-29-7-10-35-18/h1-3,6,11,13,18,29H,4-5,7-10,12,28H2,(H,30,31,32).

What are the key properties of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone?

[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone has a molecular weight of 532.54 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-(2-morpholin-2-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 177249394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).