1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol

C28H21F5N8O2 — CID 138504080

About 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol

1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 138504080) has the molecular formula C28H21F5N8O2 and a molecular weight of 596.52 g/mol. Its IUPAC name is 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol
• PubChem CID: 138504080
• Molecular Formula: C28H21F5N8O2
• Molecular Weight: 596.52 g/mol
• Exact Mass: 596.17
• IUPAC Name: 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol
• SMILES: Cc1nnc2n1[C@@H]1C[C@H](c3c(OC(F)F)cccc3-2)n2c1nc1ccc(-c3cnc(N4CC(O)(C(F)(F)F)C4)nc3)cc12
• InChI: InChI=1S/C28H21F5N8O2/c1-13-37-38-23-16-3-2-4-21(43-25(29)30)22(16)19-8-20(40(13)23)24-36-17-6-5-14(7-18(17)41(19)24)15-9-34-26(35-10-15)39-11-27(42,12-39)28(31,32)33/h2-7,9-10,19-20,25,42H,8,11-12H2,1H3/t19-,20-/m1/s1
• InChIKey: IZUWUVFBHBHIRB-WOJBJXKFSA-N
• XLogP: 4.67
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol?

The IUPAC name of 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol (CID 138504080) is 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol.

What is the SMILES notation for 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol?

The canonical SMILES for 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol is Cc1nnc2n1[C@@H]1C[C@H](c3c(OC(F)F)cccc3-2)n2c1nc1ccc(-c3cnc(N4CC(O)(C(F)(F)F)C4)nc3)cc12.

What is the InChIKey of 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol?

The InChIKey is IZUWUVFBHBHIRB-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H21F5N8O2/c1-13-37-38-23-16-3-2-4-21(43-25(29)30)22(16)19-8-20(40(13)23)24-36-17-6-5-14(7-18(17)41(19)24)15-9-34-26(35-10-15)39-11-27(42,12-39)28(31,32)33/h2-7,9-10,19-20,25,42H,8,11-12H2,1H3/t19-,20-/m1/s1.

What are the key properties of 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol?

1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 596.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]pyrimidin-2-yl]-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 138504080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).