1-[(8R)-2,2-difluoro-8-methyl-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

C32H38F2N6O — CID 169313292

About 1-[(8R)-2,2-difluoro-8-methyl-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

1-[(8R)-2,2-difluoro-8-methyl-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 (PubChem CID 169313292) has the molecular formula C32H38F2N6O and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-[(8R)-2,2-difluoro-8-methyl-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.

Molecular Properties

• Compound Name: 1-[(8R)-2,2-difluoro-8-methyl-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
• PubChem CID: 169313292
• Molecular Formula: C32H38F2N6O
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: 1-[(8R)-2,2-difluoro-8-methyl-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
• SMILES: C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2
• InChI: InChI=1S/C32H38F2N6O/c1-22-23-8-7-9-25(18-23)32(33,34)24-10-16-39(17-11-24)14-5-3-2-4-6-15-40-29-26(28(38-22)36-21-37-29)19-27(30(40)41)31(20-35)12-13-31/h7-9,18-19,21-22,24H,2-6,10-17H2,1H3,(H,36,37,38)/t22-/m1/s1
• InChIKey: QVGFZLPWCZFASZ-JOCHJYFZSA-N
• XLogP: 6.29
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-2,2-difluoro-8-methyl-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?

The IUPAC name of 1-[(8R)-2,2-difluoro-8-methyl-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 (CID 169313292) is 1-[(8R)-2,2-difluoro-8-methyl-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.

What is the SMILES notation for 1-[(8R)-2,2-difluoro-8-methyl-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?

The canonical SMILES for 1-[(8R)-2,2-difluoro-8-methyl-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 is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2.

What is the InChIKey of 1-[(8R)-2,2-difluoro-8-methyl-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?

The InChIKey is QVGFZLPWCZFASZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H38F2N6O/c1-22-23-8-7-9-25(18-23)32(33,34)24-10-16-39(17-11-24)14-5-3-2-4-6-15-40-29-26(28(38-22)36-21-37-29)19-27(30(40)41)31(20-35)12-13-31/h7-9,18-19,21-22,24H,2-6,10-17H2,1H3,(H,36,37,38)/t22-/m1/s1.

What are the key properties of 1-[(8R)-2,2-difluoro-8-methyl-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?

1-[(8R)-2,2-difluoro-8-methyl-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 has a molecular weight of 560.69 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R)-2,2-difluoro-8-methyl-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 is sourced from PubChem (CID 169313292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).