22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

C74H75F3N20O3 — CID 165018285

About 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165018285) has the molecular formula C74H75F3N20O3 and a molecular weight of 1349.54 g/mol. Its IUPAC name is 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

• Compound Name: 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
• PubChem CID: 165018285
• Molecular Formula: C74H75F3N20O3
• Molecular Weight: 1349.54 g/mol
• Exact Mass: 1348.63
• IUPAC Name: 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
• SMILES: CCn1nc(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(C(F)(F)F)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cn(C)nc1-2
• InChI: InChI=1S/C25H27N7O.C25H28N6O.C24H20F3N7O/c1-14-4-7-19-20(8-14)15(2)33-22-10-17(11-27-25(22)26)24-21(9-18-13-31(3)29-23(18)19)28-30-32(24)12-16-5-6-16;1-6-31-24-17-11-22(25(26)27-12-17)32-16(4)21-9-14(2)7-8-19(21)23-18(13-30(5)29-23)10-20(24)15(3)28-31;1-12-4-5-18-16(6-12)13(2)35-20-7-14(11-30-23(20)29)22-17(10-28)31-33(3)19(22)8-15-9-21(24(25,26)27)32-34(15)18/h4,7-8,10-11,13,15-16H,5-6,9,12H2,1-3H3,(H2,26,27);7-9,11-13,16H,6,10H2,1-5H3,(H2,26,27);4-7,9,11,13H,8H2,1-3H3,(H2,29,30)
• InChIKey: KTPJXUKWSOEKQR-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 288.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 3
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.54
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?

The IUPAC name of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (CID 165018285) is 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.

What is the SMILES notation for 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?

The canonical SMILES for 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is CCn1nc(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(C(F)(F)F)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cn(C)nc1-2.

What is the InChIKey of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?

The InChIKey is KTPJXUKWSOEKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O.C25H28N6O.C24H20F3N7O/c1-14-4-7-19-20(8-14)15(2)33-22-10-17(11-27-25(22)26)24-21(9-18-13-31(3)29-23(18)19)28-30-32(24)12-16-5-6-16;1-6-31-24-17-11-22(25(26)27-12-17)32-16(4)21-9-14(2)7-8-19(21)23-18(13-30(5)29-23)10-20(24)15(3)28-31;1-12-4-5-18-16(6-12)13(2)35-20-7-14(11-30-23(20)29)22-17(10-28)31-33(3)19(22)8-15-9-21(24(25,26)27)32-34(15)18/h4,7-8,10-11,13,15-16H,5-6,9,12H2,1-3H3,(H2,26,27);7-9,11-13,16H,6,10H2,1-5H3,(H2,26,27);4-7,9,11,13H,8H2,1-3H3,(H2,29,30).

What are the key properties of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?

22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 1349.54 g/mol, XLogP of 13.19, 3 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-10,16,19-trimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165018285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).