methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate

C23H21ClFN5O4S — CID 143570960

About methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate

methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate (PubChem CID 143570960) has the molecular formula C23H21ClFN5O4S and a molecular weight of 517.97 g/mol. Its IUPAC name is methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate
• PubChem CID: 143570960
• Molecular Formula: C23H21ClFN5O4S
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.10
• IUPAC Name: methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate
• SMILES: COC(=O)c1cc(CN2C[C@H]3C[C@@H]2CN3C(=O)c2cccc(Cl)c2F)nc(N(O)c2nccs2)c1
• InChI: InChI=1S/C23H21ClFN5O4S/c1-34-22(32)13-7-14(27-19(8-13)30(33)23-26-5-6-35-23)10-28-11-16-9-15(28)12-29(16)21(31)17-3-2-4-18(24)20(17)25/h2-8,15-16,33H,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: OPTYKSTWFKKKAG-HZPDHXFCSA-N
• XLogP: 3.74
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate (CID 143570960) is methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate is COC(=O)c1cc(CN2C[C@H]3C[C@@H]2CN3C(=O)c2cccc(Cl)c2F)nc(N(O)c2nccs2)c1.

What is the InChIKey of methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate?

The InChIKey is OPTYKSTWFKKKAG-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H21ClFN5O4S/c1-34-22(32)13-7-14(27-19(8-13)30(33)23-26-5-6-35-23)10-28-11-16-9-15(28)12-29(16)21(31)17-3-2-4-18(24)20(17)25/h2-8,15-16,33H,9-12H2,1H3/t15-,16-/m1/s1.

What are the key properties of methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate?

methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate has a molecular weight of 517.97 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-[hydroxy(1,3-thiazol-2-yl)amino]pyridine-4-carboxylate is sourced from PubChem (CID 143570960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).