1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile

C66H84F5N11O3 — CID 177000190

About 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile

1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile (PubChem CID 177000190) has the molecular formula C66H84F5N11O3 and a molecular weight of 1174.46 g/mol. Its IUPAC name is 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile
• PubChem CID: 177000190
• Molecular Formula: C66H84F5N11O3
• Molecular Weight: 1174.46 g/mol
• Exact Mass: 1173.67
• IUPAC Name: 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile
• SMILES: CC.CC.C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2.Cc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCCCCOCC(F)(F)c1cccc(c1F)CN2
• InChI: InChI=1S/C34H42F2N6O.C28H30F3N5O2.2C2H6/c1-23-24-10-9-11-25(18-24)34(35,36)26-12-17-41(32(2,3)20-26)15-7-5-4-6-8-16-42-30-27(29(40-23)38-22-39-30)19-28(31(42)43)33(21-37)13-14-33;1-18-34-24-20-14-22(27(16-32)10-11-27)26(37)36(25(20)35-18)12-5-3-2-4-6-13-38-17-28(30,31)21-9-7-8-19(15-33-24)23(21)29;2*1-2/h9-11,18-19,22-23,26H,4-8,12-17,20H2,1-3H3,(H,38,39,40);7-9,14H,2-6,10-13,15,17H2,1H3,(H,33,34,35);2*1-2H3/t23-,26?;;;/m1.../s1
• InChIKey: VTCRLZUJXNANIS-MALDZRAMSA-N
• XLogP: 14.60
• TPSA: 179.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.46
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile?

The IUPAC name of 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile (CID 177000190) is 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile is CC.CC.C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCCN2CCC(CC2(C)C)C(F)(F)c2cccc1c2.Cc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCCCCOCC(F)(F)c1cccc(c1F)CN2.

What is the InChIKey of 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile?

The InChIKey is VTCRLZUJXNANIS-MALDZRAMSA-N. The full InChI is InChI=1S/C34H42F2N6O.C28H30F3N5O2.2C2H6/c1-23-24-10-9-11-25(18-24)34(35,36)26-12-17-41(32(2,3)20-26)15-7-5-4-6-8-16-42-30-27(29(40-23)38-22-39-30)19-28(31(42)43)33(21-37)13-14-33;1-18-34-24-20-14-22(27(16-32)10-11-27)26(37)36(25(20)35-18)12-5-3-2-4-6-13-38-17-28(30,31)21-9-7-8-19(15-33-24)23(21)29;2*1-2/h9-11,18-19,22-23,26H,4-8,12-17,20H2,1-3H3,(H,38,39,40);7-9,14H,2-6,10-13,15,17H2,1H3,(H,33,34,35);2*1-2H3/t23-,26?;;;/m1.../s1.

What are the key properties of 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile?

1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile has a molecular weight of 1174.46 g/mol, XLogP of 14.60, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R)-2,2-difluoro-8,28,28-trimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile;ethane;1-(23,23,28-trifluoro-6-methyl-12-oxo-21-oxa-3,5,7,13-tetrazatetracyclo[22.3.1.04,9.08,13]octacosa-1(28),4(9),5,7,10,24,26-heptaen-11-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 177000190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).