N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide

About N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 167071261) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID	167071261
Molecular Formula	C28H31F3N4O5S
Molecular Weight	592.64 g/mol
Exact Mass	592.20
IUPAC Name	N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide
SMILES	Cc1c(N2CCN(C)C(C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(C(F)(F)F)c1)CC3
InChI	InChI=1S/C28H31F3N4O5S/c1-16-14-34(12-11-33(16)3)24-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(24)2)26(36)18-5-7-23(32-41(4,38)39)22(13-18)28(29,30)31/h5-8,13,16,32H,9-12,14-15H2,1-4H3
InChIKey	JTJSDTBRWVFSBE-UHFFFAOYSA-N
XLogP	3.83
TPSA	103.17 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide?

The IUPAC name of N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide (CID 167071261) is N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide is Cc1c(N2CCN(C)C(C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(C(F)(F)F)c1)CC3.

What is the InChIKey of N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide?

The InChIKey is JTJSDTBRWVFSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-16-14-34(12-11-33(16)3)24-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(24)2)26(36)18-5-7-23(32-41(4,38)39)22(13-18)28(29,30)31/h5-8,13,16,32H,9-12,14-15H2,1-4H3.

What are the key properties of N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide?

N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 592.64 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 167071261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).