37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene

C58H58F4N10O4 — CID 155247824

About 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene

37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene (PubChem CID 155247824) has the molecular formula C58H58F4N10O4 and a molecular weight of 1035.16 g/mol. Its IUPAC name is 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene.

Molecular Properties

• Compound Name: 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene
• PubChem CID: 155247824
• Molecular Formula: C58H58F4N10O4
• Molecular Weight: 1035.16 g/mol
• Exact Mass: 1034.46
• IUPAC Name: 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene
• SMILES: Cc1cc2nc(c1)-c1c(C(C)C)noc1C1CC1c1cc(nc(-c3c(C(C)C)noc3C3CC3)c1)CC(C)c1noc(C3CC3)c1-c1nc(ccc1F)C1CC1c1onc(c1-c1ccc(C(F)(F)F)cn1)NCCCN2
• InChI: InChI=1S/C58H58F4N10O4/c1-26(2)49-45(53(73-69-49)30-8-9-30)43-22-32-21-34(66-43)20-29(6)51-48(54(74-71-51)31-10-11-31)52-39(59)13-15-40(68-52)36-24-38(36)56-47(41-14-12-33(25-65-41)58(60,61)62)57(72-76-56)64-17-7-16-63-44-19-28(5)18-42(67-44)46-50(27(3)4)70-75-55(46)37-23-35(32)37/h12-15,18-19,21-22,25-27,29-31,35-38H,7-11,16-17,20,23-24H2,1-6H3,(H,63,67)(H,64,72)
• InChIKey: KUALUWJMACXAMV-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 179.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.16
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene?

The IUPAC name of 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene (CID 155247824) is 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene.

What is the SMILES notation for 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene?

The canonical SMILES for 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene is Cc1cc2nc(c1)-c1c(C(C)C)noc1C1CC1c1cc(nc(-c3c(C(C)C)noc3C3CC3)c1)CC(C)c1noc(C3CC3)c1-c1nc(ccc1F)C1CC1c1onc(c1-c1ccc(C(F)(F)F)cn1)NCCCN2.

What is the InChIKey of 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene?

The InChIKey is KUALUWJMACXAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58F4N10O4/c1-26(2)49-45(53(73-69-49)30-8-9-30)43-22-32-21-34(66-43)20-29(6)51-48(54(74-71-51)31-10-11-31)52-39(59)13-15-40(68-52)36-24-38(36)56-47(41-14-12-33(25-65-41)58(60,61)62)57(72-76-56)64-17-7-16-63-44-19-28(5)18-42(67-44)46-50(27(3)4)70-75-55(46)37-23-35(32)37/h12-15,18-19,21-22,25-27,29-31,35-38H,7-11,16-17,20,23-24H2,1-6H3,(H,63,67)(H,64,72).

What are the key properties of 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene?

37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene has a molecular weight of 1035.16 g/mol, XLogP of 14.47, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 37-cyclopropyl-29-(5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-yl)-40-fluoro-16,33-dimethyl-20-propan-2-yl-46-[5-(trifluoromethyl)-2-pyridinyl]-6,22,36-trioxa-7,9,13,21,30,35,43,45-octazanonacyclo[37.3.1.15,8.114,18.127,31.02,4.019,23.024,26.034,38]hexatetraconta-1(43),5(46),7,14,16,18(45),19(23),20,27(44),28,30,34,37,39,41-pentadecaene is sourced from PubChem (CID 155247824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).