2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide

C24H24ClFN6O2S — CID 87102089

About 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide

2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide (PubChem CID 87102089) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
• PubChem CID: 87102089
• Molecular Formula: C24H24ClFN6O2S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
• SMILES: CN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2F)nc(Nc2nccs2)c1
• InChI: InChI=1S/C24H24ClFN6O2S/c1-30(2)22(33)14-8-15(28-20(9-14)29-24-27-6-7-35-24)11-31-12-17-10-16(31)13-32(17)23(34)18-4-3-5-19(25)21(18)26/h3-9,16-17H,10-13H2,1-2H3,(H,27,28,29)/t16-,17-/m0/s1
• InChIKey: PEMAQHNWWYZMOW-IRXDYDNUSA-N
• XLogP: 3.87
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?

The IUPAC name of 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide (CID 87102089) is 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide.

What is the SMILES notation for 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?

The canonical SMILES for 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide is CN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cl)c2F)nc(Nc2nccs2)c1.

What is the InChIKey of 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?

The InChIKey is PEMAQHNWWYZMOW-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-30(2)22(33)14-8-15(28-20(9-14)29-24-27-6-7-35-24)11-31-12-17-10-16(31)13-32(17)23(34)18-4-3-5-19(25)21(18)26/h3-9,16-17H,10-13H2,1-2H3,(H,27,28,29)/t16-,17-/m0/s1.

What are the key properties of 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?

2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87102089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).