5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide

C23H25F2N5O2S2 — CID 146565804

About 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide

5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide (PubChem CID 146565804) has the molecular formula C23H25F2N5O2S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
• PubChem CID: 146565804
• Molecular Formula: C23H25F2N5O2S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.14
• IUPAC Name: 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
• SMILES: Cc1nc(S(=O)(=O)Nc2cscn2)c(F)cc1NCc1c(F)cccc1CC1C2CCN1CC2
• InChI: InChI=1S/C23H25F2N5O2S2/c1-14-20(10-19(25)23(28-14)34(31,32)29-22-12-33-13-27-22)26-11-17-16(3-2-4-18(17)24)9-21-15-5-7-30(21)8-6-15/h2-4,10,12-13,15,21,26,29H,5-9,11H2,1H3
• InChIKey: KUKAJBUFTWLMMS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?

The IUPAC name of 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide (CID 146565804) is 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide.

What is the SMILES notation for 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?

The canonical SMILES for 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide is Cc1nc(S(=O)(=O)Nc2cscn2)c(F)cc1NCc1c(F)cccc1CC1C2CCN1CC2.

What is the InChIKey of 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?

The InChIKey is KUKAJBUFTWLMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2S2/c1-14-20(10-19(25)23(28-14)34(31,32)29-22-12-33-13-27-22)26-11-17-16(3-2-4-18(17)24)9-21-15-5-7-30(21)8-6-15/h2-4,10,12-13,15,21,26,29H,5-9,11H2,1H3.

What are the key properties of 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?

5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide has a molecular weight of 505.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 146565804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).