1-[(8R)-2,2-difluoro-25-hydroxy-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

C32H38F2N6O2 — CID 169313381

IUPAC1-[(8R)-2,2-difluoro-25-hydroxy-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
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCC(O)CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H38F2N6O2/c1-21-22-6-5-7-24(16-22)32(33,34)23-9-14-39(15-10-23)18-25(41)8-3-2-4-13-40-29-26(28(38-21)36-20-37-29)17-27(30(40)42)31(19-35)11-12-31/h5-7,16-17,20-21,23,25,41H,2-4,8-15,18H2,1H3,(H,36,37,38)/t21-,25?/m1/s1
InChIKeyJHKUJWNOKAXINQ-JGKWMGOWSA-N
MW576.69 g/mol
LogP5.26
Rot. Bonds1

About 1-[(8R)-2,2-difluoro-25-hydroxy-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-25-hydroxy-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 169313381) has the molecular formula C32H38F2N6O2 and a molecular weight of 576.69 g/mol. Its IUPAC name is 1-[(8R)-2,2-difluoro-25-hydroxy-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 Name1-[(8R)-2,2-difluoro-25-hydroxy-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 CID169313381
Molecular FormulaC32H38F2N6O2
Molecular Weight576.69 g/mol
Exact Mass576.30
IUPAC Name1-[(8R)-2,2-difluoro-25-hydroxy-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
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCC(O)CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H38F2N6O2/c1-21-22-6-5-7-24(16-22)32(33,34)23-9-14-39(15-10-23)18-25(41)8-3-2-4-13-40-29-26(28(38-21)36-20-37-29)17-27(30(40)42)31(19-35)11-12-31/h5-7,16-17,20-21,23,25,41H,2-4,8-15,18H2,1H3,(H,36,37,38)/t21-,25?/m1/s1
InChIKeyJHKUJWNOKAXINQ-JGKWMGOWSA-N
XLogP5.26
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(8R)-2,2-difluoro-25-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-2,2-difluoro-25-hydroxy-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-25-hydroxy-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 169313381) is 1-[(8R)-2,2-difluoro-25-hydroxy-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-25-hydroxy-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-25-hydroxy-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)n3CCCCCC(O)CN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of 1-[(8R)-2,2-difluoro-25-hydroxy-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 JHKUJWNOKAXINQ-JGKWMGOWSA-N. The full InChI is InChI=1S/C32H38F2N6O2/c1-21-22-6-5-7-24(16-22)32(33,34)23-9-14-39(15-10-23)18-25(41)8-3-2-4-13-40-29-26(28(38-21)36-20-37-29)17-27(30(40)42)31(19-35)11-12-31/h5-7,16-17,20-21,23,25,41H,2-4,8-15,18H2,1H3,(H,36,37,38)/t21-,25?/m1/s1.
What are the key properties of 1-[(8R)-2,2-difluoro-25-hydroxy-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-25-hydroxy-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 576.69 g/mol, XLogP of 5.26, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-2,2-difluoro-25-hydroxy-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 169313381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).