(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

C28H24F2N4O4 — CID 129138743

IUPAC(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
SMILESCOc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H24F2N4O4/c1-37-26-24-21(11-19(13-32)34-26)38-28(18-9-7-16(12-31)8-10-18)23(17-5-3-2-4-6-17)20(14-33-15-22(29)30)25(35)27(24,28)36/h2-11,20,22-23,25,33,35-36H,14-15H2,1H3/t20-,23-,25-,27+,28+/m1/s1
InChIKeyYUBURVSNFIFPBF-WZWZCULESA-N
MW518.52 g/mol
LogP2.94
Rot. Bonds7

About (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (PubChem CID 129138743) has the molecular formula C28H24F2N4O4 and a molecular weight of 518.52 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
PubChem CID129138743
Molecular FormulaC28H24F2N4O4
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
SMILESCOc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H24F2N4O4/c1-37-26-24-21(11-19(13-32)34-26)38-28(18-9-7-16(12-31)8-10-18)23(17-5-3-2-4-6-17)20(14-33-15-22(29)30)25(35)27(24,28)36/h2-11,20,22-23,25,33,35-36H,14-15H2,1H3/t20-,23-,25-,27+,28+/m1/s1
InChIKeyYUBURVSNFIFPBF-WZWZCULESA-N
XLogP2.94
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (CID 129138743) is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The InChIKey is YUBURVSNFIFPBF-WZWZCULESA-N. The full InChI is InChI=1S/C28H24F2N4O4/c1-37-26-24-21(11-19(13-32)34-26)38-28(18-9-7-16(12-31)8-10-18)23(17-5-3-2-4-6-17)20(14-33-15-22(29)30)25(35)27(24,28)36/h2-11,20,22-23,25,33,35-36H,14-15H2,1H3/t20-,23-,25-,27+,28+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile has a molecular weight of 518.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is sourced from PubChem (CID 129138743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).