1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile

C32H37F3N6O — CID 169254453

IUPAC1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCN2CCC(CC2)CC(F)(F)c2cccc1c2F
InChIInChI=1S/C32H37F3N6O/c1-21-23-7-6-8-25(27(23)33)32(34,35)18-22-9-15-40(16-10-22)13-4-2-3-5-14-41-29-24(28(39-21)37-20-38-29)17-26(30(41)42)31(19-36)11-12-31/h6-8,17,20-22H,2-5,9-16,18H2,1H3,(H,37,38,39)/t21-/m1/s1
InChIKeyQQXARRJGIPVRPK-OAQYLSRUSA-N
MW578.68 g/mol
LogP6.43
Rot. Bonds1

About 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile

1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile (PubChem CID 169254453) has the molecular formula C32H37F3N6O and a molecular weight of 578.68 g/mol. Its IUPAC name is 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile
PubChem CID169254453
Molecular FormulaC32H37F3N6O
Molecular Weight578.68 g/mol
Exact Mass578.30
IUPAC Name1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCN2CCC(CC2)CC(F)(F)c2cccc1c2F
InChIInChI=1S/C32H37F3N6O/c1-21-23-7-6-8-25(27(23)33)32(34,35)18-22-9-15-40(16-10-22)13-4-2-3-5-14-41-29-24(28(39-21)37-20-38-29)17-26(30(41)42)31(19-36)11-12-31/h6-8,17,20-22H,2-5,9-16,18H2,1H3,(H,37,38,39)/t21-/m1/s1
InChIKeyQQXARRJGIPVRPK-OAQYLSRUSA-N
XLogP6.43
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile (CID 169254453) is 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCCCCN2CCC(CC2)CC(F)(F)c2cccc1c2F.
What is the InChIKey of 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile?
The InChIKey is QQXARRJGIPVRPK-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-21-23-7-6-8-25(27(23)33)32(34,35)18-22-9-15-40(16-10-22)13-4-2-3-5-14-41-29-24(28(39-21)37-20-38-29)17-26(30(41)42)31(19-36)11-12-31/h6-8,17,20-22H,2-5,9-16,18H2,1H3,(H,37,38,39)/t21-/m1/s1.
What are the key properties of 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile?
1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile has a molecular weight of 578.68 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R)-3,3,32-trifluoro-9-methyl-19-oxo-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-18-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169254453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).