(6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine

C21H20F3N5O4S — CID 175520468

About (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine

(6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine (PubChem CID 175520468) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine.

Molecular Properties

• Compound Name: (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
• PubChem CID: 175520468
• Molecular Formula: C21H20F3N5O4S
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
• SMILES: CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(N(c3cc(F)cnc3OC)S(=O)O)c1F)C2
• InChI: InChI=1S/C21H20F3N5O4S/c1-25-20(30)19-15-5-3-11(9-28(15)10-27-19)17-13(23)4-6-14(18(17)24)29(34(31)32)16-7-12(22)8-26-21(16)33-2/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,25,30)(H,31,32)/t11-/m0/s1
• InChIKey: YSDMFMNSZXGZCT-NSHDSACASA-N
• XLogP: 3.07
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?

The IUPAC name of (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine (CID 175520468) is (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine.

What is the SMILES notation for (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?

The canonical SMILES for (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine is CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(N(c3cc(F)cnc3OC)S(=O)O)c1F)C2.

What is the InChIKey of (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?

The InChIKey is YSDMFMNSZXGZCT-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-25-20(30)19-15-5-3-11(9-28(15)10-27-19)17-13(23)4-6-14(18(17)24)29(34(31)32)16-7-12(22)8-26-21(16)33-2/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,25,30)(H,31,32)/t11-/m0/s1.

What are the key properties of (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?

(6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine has a molecular weight of 495.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine is sourced from PubChem (CID 175520468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).