2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione

C26H26F2N6O5S — CID 155730192

IUPAC2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2ccc(NC3C=CCN(S(C)(=O)=O)C3)cc21
InChIInChI=1S/C26H26F2N6O5S/c1-26(2)20-11-16(30-18-5-4-10-33(13-18)40(3,37)38)8-9-19(20)24(35)34(25(26)36)14-17-7-6-15(12-29-17)22-31-32-23(39-22)21(27)28/h4-9,11-12,18,21,30H,10,13-14H2,1-3H3
InChIKeyJMPCDYOSQNSVEN-UHFFFAOYSA-N
MW572.59 g/mol
LogP3.14
Rot. Bonds7

About 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione (PubChem CID 155730192) has the molecular formula C26H26F2N6O5S and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione
PubChem CID155730192
Molecular FormulaC26H26F2N6O5S
Molecular Weight572.59 g/mol
Exact Mass572.17
IUPAC Name2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2ccc(NC3C=CCN(S(C)(=O)=O)C3)cc21
InChIInChI=1S/C26H26F2N6O5S/c1-26(2)20-11-16(30-18-5-4-10-33(13-18)40(3,37)38)8-9-19(20)24(35)34(25(26)36)14-17-7-6-15(12-29-17)22-31-32-23(39-22)21(27)28/h4-9,11-12,18,21,30H,10,13-14H2,1-3H3
InChIKeyJMPCDYOSQNSVEN-UHFFFAOYSA-N
XLogP3.14
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione?
The IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione (CID 155730192) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2ccc(NC3C=CCN(S(C)(=O)=O)C3)cc21.
What is the InChIKey of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione?
The InChIKey is JMPCDYOSQNSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O5S/c1-26(2)20-11-16(30-18-5-4-10-33(13-18)40(3,37)38)8-9-19(20)24(35)34(25(26)36)14-17-7-6-15(12-29-17)22-31-32-23(39-22)21(27)28/h4-9,11-12,18,21,30H,10,13-14H2,1-3H3.
What are the key properties of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione?
2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione has a molecular weight of 572.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-[(1-methylsulfonyl-3,6-dihydro-2H-pyridin-3-yl)amino]isoquinoline-1,3-dione is sourced from PubChem (CID 155730192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).