[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate

C42H34F8N12O5 — CID 167568927

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate (PubChem CID 167568927) has the molecular formula C42H34F8N12O5 and a molecular weight of 938.80 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate
• PubChem CID: 167568927
• Molecular Formula: C42H34F8N12O5
• Molecular Weight: 938.80 g/mol
• Exact Mass: 938.26
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(N)cc2F)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)c3cnc(C(F)F)nc3)cc2F)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C24H18F5N7O3.C18H16F3N5O2/c1-11(15-3-13(25)8-31-22(15)29)39-19(37)5-18-16(10-34-36(18)2)20-17(26)4-14(9-30-20)35-24(38)12-6-32-23(21(27)28)33-7-12;1-9(12-3-10(19)6-24-18(12)21)28-16(27)5-15-13(8-25-26(15)2)17-14(20)4-11(22)7-23-17/h3-4,6-11,21H,5H2,1-2H3,(H,35,38);3-4,6-9H,5,22H2,1-2H3/t11-;9-/m11/s1
• InChIKey: FQHZFOIXWQYOCC-DBCUKVBUSA-N
• XLogP: 6.84
• TPSA: 220.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.80
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate (CID 167568927) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(N)cc2F)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)c3cnc(C(F)F)nc3)cc2F)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?

The InChIKey is FQHZFOIXWQYOCC-DBCUKVBUSA-N. The full InChI is InChI=1S/C24H18F5N7O3.C18H16F3N5O2/c1-11(15-3-13(25)8-31-22(15)29)39-19(37)5-18-16(10-34-36(18)2)20-17(26)4-14(9-30-20)35-24(38)12-6-32-23(21(27)28)33-7-12;1-9(12-3-10(19)6-24-18(12)21)28-16(27)5-15-13(8-25-26(15)2)17-14(20)4-11(22)7-23-17/h3-4,6-11,21H,5H2,1-2H3,(H,35,38);3-4,6-9H,5,22H2,1-2H3/t11-;9-/m11/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate has a molecular weight of 938.80 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167568927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).