N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide

C30H31F3N6O2 — CID 59833823

IUPACN-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)c(=O)n2C
InChIInChI=1S/C30H31F3N6O2/c1-18-5-7-21(15-22(18)23-13-20-17-35-27(34-2)16-26(20)38(4)29(23)41)36-28(40)19-6-8-25(24(14-19)30(31,32)33)39-11-9-37(3)10-12-39/h5-8,13-17H,9-12H2,1-4H3,(H,34,35)(H,36,40)
InChIKeyITUWMOLTPNYMBW-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.97
Rot. Bonds5

About N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide (PubChem CID 59833823) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
PubChem CID59833823
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
SMILESCNc1cc2c(cn1)cc(-c1cc(NC(=O)c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)c(=O)n2C
InChIInChI=1S/C30H31F3N6O2/c1-18-5-7-21(15-22(18)23-13-20-17-35-27(34-2)16-26(20)38(4)29(23)41)36-28(40)19-6-8-25(24(14-19)30(31,32)33)39-11-9-37(3)10-12-39/h5-8,13-17H,9-12H2,1-4H3,(H,34,35)(H,36,40)
InChIKeyITUWMOLTPNYMBW-UHFFFAOYSA-N
XLogP4.97
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59833838
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3,4-dimethylbenzamide
CID 59212337
N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59833794
3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methyl-N-(6-methyl-3-pyridinyl)benzamide
CID 59212346
N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143032078
ethane;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 143662267
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
N-(1,3-benzothiazol-6-yl)-3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylbenzamide
CID 59212370
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]thiophene-2-carboxamide
CID 59212373
N-[4-methyl-3-[1-methyl-2-oxo-7-(2-pyridin-4-ylethyl)-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 24952423
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-1,3,4,5-tetramethylpyrrole-2-carboxamide
CID 24954166

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide (CID 59833823) is N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide is CNc1cc2c(cn1)cc(-c1cc(NC(=O)c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)c(=O)n2C.
What is the InChIKey of N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is ITUWMOLTPNYMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-18-5-7-21(15-22(18)23-13-20-17-35-27(34-2)16-26(20)38(4)29(23)41)36-28(40)19-6-8-25(24(14-19)30(31,32)33)39-11-9-37(3)10-12-39/h5-8,13-17H,9-12H2,1-4H3,(H,34,35)(H,36,40).
What are the key properties of N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 564.61 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).