2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide

C31H36F3N5O7S — CID 177115458

IUPAC2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide
SMILESCOC[C@H]1CN(c2ccc3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(C(F)(F)F)c(C(N)=O)c(S(=O)(=O)N(C)C)c2)CC4)CCN1C
InChIInChI=1S/C31H36F3N5O7S/c1-17-24(38-11-10-37(4)19(14-38)16-45-5)7-6-21-20-8-9-39(15-22(20)30(42)46-27(17)21)29(41)18-12-23(31(32,33)34)26(28(35)40)25(13-18)47(43,44)36(2)3/h6-7,12-13,19H,8-11,14-16H2,1-5H3,(H2,35,40)/t19-/m1/s1
InChIKeyJYWYMRNLGOELGK-LJQANCHMSA-N
MW679.72 g/mol
LogP2.43
Rot. Bonds7

About 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide

2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide (PubChem CID 177115458) has the molecular formula C31H36F3N5O7S and a molecular weight of 679.72 g/mol. Its IUPAC name is 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide
PubChem CID177115458
Molecular FormulaC31H36F3N5O7S
Molecular Weight679.72 g/mol
Exact Mass679.23
IUPAC Name2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide
SMILESCOC[C@H]1CN(c2ccc3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(C(F)(F)F)c(C(N)=O)c(S(=O)(=O)N(C)C)c2)CC4)CCN1C
InChIInChI=1S/C31H36F3N5O7S/c1-17-24(38-11-10-37(4)19(14-38)16-45-5)7-6-21-20-8-9-39(15-22(20)30(42)46-27(17)21)29(41)18-12-23(31(32,33)34)26(28(35)40)25(13-18)47(43,44)36(2)3/h6-7,12-13,19H,8-11,14-16H2,1-5H3,(H2,35,40)/t19-/m1/s1
InChIKeyJYWYMRNLGOELGK-LJQANCHMSA-N
XLogP2.43
TPSA146.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide (CID 177115458) is 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide is COC[C@H]1CN(c2ccc3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(C(F)(F)F)c(C(N)=O)c(S(=O)(=O)N(C)C)c2)CC4)CCN1C.
What is the InChIKey of 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide?
The InChIKey is JYWYMRNLGOELGK-LJQANCHMSA-N. The full InChI is InChI=1S/C31H36F3N5O7S/c1-17-24(38-11-10-37(4)19(14-38)16-45-5)7-6-21-20-8-9-39(15-22(20)30(42)46-27(17)21)29(41)18-12-23(31(32,33)34)26(28(35)40)25(13-18)47(43,44)36(2)3/h6-7,12-13,19H,8-11,14-16H2,1-5H3,(H2,35,40)/t19-/m1/s1.
What are the key properties of 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide?
2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide has a molecular weight of 679.72 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoyl)-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 177115458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).