[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate

C23H23F3N6O4S — CID 139335757

About [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate

[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate (PubChem CID 139335757) has the molecular formula C23H23F3N6O4S and a molecular weight of 536.54 g/mol. Its IUPAC name is [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate
• PubChem CID: 139335757
• Molecular Formula: C23H23F3N6O4S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.15
• IUPAC Name: [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C23H23F3N6O4S/c1-11-19(12(2)35-32-11)17-8-7-13-14(9-27-21(13)29-17)20-15(23(24,25)26)10-28-22(31-20)30-16-5-4-6-18(16)36-37(3,33)34/h7-10,16,18H,4-6H2,1-3H3,(H,27,29)(H,28,30,31)/t16-,18+/m0/s1
• InChIKey: HHMBQMNDHAHBGY-FUHWJXTLSA-N
• XLogP: 4.62
• TPSA: 135.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

The IUPAC name of [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate (CID 139335757) is [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate.

What is the SMILES notation for [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

The canonical SMILES for [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)c[nH]c2n1.

What is the InChIKey of [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

The InChIKey is HHMBQMNDHAHBGY-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H23F3N6O4S/c1-11-19(12(2)35-32-11)17-8-7-13-14(9-27-21(13)29-17)20-15(23(24,25)26)10-28-22(31-20)30-16-5-4-6-18(16)36-37(3,33)34/h7-10,16,18H,4-6H2,1-3H3,(H,27,29)(H,28,30,31)/t16-,18+/m0/s1.

What are the key properties of [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate?

[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate has a molecular weight of 536.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate is sourced from PubChem (CID 139335757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).