tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate

C28H26F3N5O4 — CID 155641290

About tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate

tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate (PubChem CID 155641290) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
• PubChem CID: 155641290
• Molecular Formula: C28H26F3N5O4
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.19
• IUPAC Name: tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
• SMILES: Cc1nc(C(F)F)ccc1-c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@H](CO3)CO2
• InChI: InChI=1S/C28H26F3N5O4/c1-14-16(5-7-20(33-14)24(30)31)17-9-22-26(36-13-32-34-25(17)36)35(27(37)40-28(2,3)4)10-18-19(29)6-8-21-23(18)15(11-38-21)12-39-22/h5-9,13,15,24H,10-12H2,1-4H3/t15-/m1/s1
• InChIKey: KCIIUBDHENEKMI-OAHLLOKOSA-N
• XLogP: 5.99
• TPSA: 91.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?

The IUPAC name of tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate (CID 155641290) is tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate.

What is the SMILES notation for tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?

The canonical SMILES for tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate is Cc1nc(C(F)F)ccc1-c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@H](CO3)CO2.

What is the InChIKey of tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?

The InChIKey is KCIIUBDHENEKMI-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-14-16(5-7-20(33-14)24(30)31)17-9-22-26(36-13-32-34-25(17)36)35(27(37)40-28(2,3)4)10-18-19(29)6-8-21-23(18)15(11-38-21)12-39-22/h5-9,13,15,24H,10-12H2,1-4H3/t15-/m1/s1.

What are the key properties of tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?

tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate has a molecular weight of 553.54 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate is sourced from PubChem (CID 155641290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).