[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

C24H27F6N5O2S — CID 177249384

About [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (PubChem CID 177249384) has the molecular formula C24H27F6N5O2S and a molecular weight of 563.57 g/mol. Its IUPAC name is [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-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-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• PubChem CID: 177249384
• Molecular Formula: C24H27F6N5O2S
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.18
• IUPAC Name: [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• SMILES: Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc([C@@H]4CCCOCC4)[nH]c23)CC1
• InChI: InChI=1S/C24H27F6N5O2S/c25-18-13-32-23-21(33-22(34-23)15-2-1-10-37-11-7-15)20(18)14-5-8-35(9-6-14)24(36)17-4-3-16(12-19(17)31)38(26,27,28,29)30/h3-4,12-15H,1-2,5-11,31H2,(H,32,33,34)/t15-/m1/s1
• InChIKey: KMRQBXZWDFHXPI-OAHLLOKOSA-N
• XLogP: 6.64
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[6-fluoro-2-[(4R)-oxepan-4-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-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (CID 177249384) is [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-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-[6-fluoro-2-[(4R)-oxepan-4-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-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc([C@@H]4CCCOCC4)[nH]c23)CC1.

What is the InChIKey of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The InChIKey is KMRQBXZWDFHXPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F6N5O2S/c25-18-13-32-23-21(33-22(34-23)15-2-1-10-37-11-7-15)20(18)14-5-8-35(9-6-14)24(36)17-4-3-16(12-19(17)31)38(26,27,28,29)30/h3-4,12-15H,1-2,5-11,31H2,(H,32,33,34)/t15-/m1/s1.

What are the key properties of [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone has a molecular weight of 563.57 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]-[4-[6-fluoro-2-[(4R)-oxepan-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177249384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).