6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid

C25H25ClFN5O4S — CID 66676305

About 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid

6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid (PubChem CID 66676305) has the molecular formula C25H25ClFN5O4S and a molecular weight of 546.02 g/mol. Its IUPAC name is 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid
• PubChem CID: 66676305
• Molecular Formula: C25H25ClFN5O4S
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.13
• IUPAC Name: 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid
• SMILES: COCN(c1nccs1)c1nc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2F)cc(C(=O)O)c1C
• InChI: InChI=1S/C25H25ClFN5O4S/c1-14-19(24(34)35)8-15(29-22(14)32(13-36-2)25-28-6-7-37-25)10-30-11-17-9-16(30)12-31(17)23(33)18-4-3-5-20(26)21(18)27/h3-8,16-17H,9-13H2,1-2H3,(H,34,35)/t16-,17-/m0/s1
• InChIKey: PBFBEVFJCFLVPK-IRXDYDNUSA-N
• XLogP: 4.18
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid?

The IUPAC name of 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid (CID 66676305) is 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid.

What is the SMILES notation for 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid?

The canonical SMILES for 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid is COCN(c1nccs1)c1nc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2F)cc(C(=O)O)c1C.

What is the InChIKey of 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid?

The InChIKey is PBFBEVFJCFLVPK-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H25ClFN5O4S/c1-14-19(24(34)35)8-15(29-22(14)32(13-36-2)25-28-6-7-37-25)10-30-11-17-9-16(30)12-31(17)23(33)18-4-3-5-20(26)21(18)27/h3-8,16-17H,9-13H2,1-2H3,(H,34,35)/t16-,17-/m0/s1.

What are the key properties of 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid?

6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid has a molecular weight of 546.02 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[methoxymethyl(1,3-thiazol-2-yl)amino]-3-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 66676305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).