[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride

C40H34ClF7N14O5 — CID 167554248

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride (PubChem CID 167554248) has the molecular formula C40H34ClF7N14O5 and a molecular weight of 959.24 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride
• PubChem CID: 167554248
• Molecular Formula: C40H34ClF7N14O5
• Molecular Weight: 959.24 g/mol
• Exact Mass: 958.24
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)cnn1C)c1cc(F)cnc1F.Cl
• InChI: InChI=1S/C23H17F5N8O3.C17H16F2N6O2.ClH/c1-11(15-3-13(24)7-29-19(15)25)39-18(37)4-17-16(10-34-36(17)2)20-30-8-14(9-31-20)35-21(38)12-5-32-22(33-6-12)23(26,27)28;1-9(12-3-10(18)5-21-16(12)19)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17;/h3,5-11H,4H2,1-2H3,(H,35,38);3,5-9H,4,20H2,1-2H3;1H/t11-;9-;/m11./s1
• InChIKey: PVWHCLWMFHFWAV-WGOFRDIYSA-N
• XLogP: 5.86
• TPSA: 246.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.24
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride (CID 167554248) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride is C[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)cnn1C)c1cc(F)cnc1F.Cl.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride?

The InChIKey is PVWHCLWMFHFWAV-WGOFRDIYSA-N. The full InChI is InChI=1S/C23H17F5N8O3.C17H16F2N6O2.ClH/c1-11(15-3-13(24)7-29-19(15)25)39-18(37)4-17-16(10-34-36(17)2)20-30-8-14(9-31-20)35-21(38)12-5-32-22(33-6-12)23(26,27)28;1-9(12-3-10(18)5-21-16(12)19)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17;/h3,5-11H,4H2,1-2H3,(H,35,38);3,5-9H,4,20H2,1-2H3;1H/t11-;9-;/m11./s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride has a molecular weight of 959.24 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]acetate;hydrochloride is sourced from PubChem (CID 167554248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).