2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

C22H22FN7O4S — CID 53303057

IUPAC2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1c(N)c(C(=O)NC)c(=O)c2ccc(-c3ccc(NS(=O)(=O)c4cn(C)cn4)c(F)c3)nc21
InChIInChI=1S/C22H22FN7O4S/c1-4-30-20(24)18(22(32)25-2)19(31)13-6-8-15(27-21(13)30)12-5-7-16(14(23)9-12)28-35(33,34)17-10-29(3)11-26-17/h5-11,28H,4,24H2,1-3H3,(H,25,32)
InChIKeySJWAQMHYFPRCFY-UHFFFAOYSA-N
MW499.53 g/mol
LogP1.70
Rot. Bonds6

About 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 53303057) has the molecular formula C22H22FN7O4S and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID53303057
Molecular FormulaC22H22FN7O4S
Molecular Weight499.53 g/mol
Exact Mass499.14
IUPAC Name2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1c(N)c(C(=O)NC)c(=O)c2ccc(-c3ccc(NS(=O)(=O)c4cn(C)cn4)c(F)c3)nc21
InChIInChI=1S/C22H22FN7O4S/c1-4-30-20(24)18(22(32)25-2)19(31)13-6-8-15(27-21(13)30)12-5-7-16(14(23)9-12)28-35(33,34)17-10-29(3)11-26-17/h5-11,28H,4,24H2,1-3H3,(H,25,32)
InChIKeySJWAQMHYFPRCFY-UHFFFAOYSA-N
XLogP1.70
TPSA154.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(4-Acetylphenyl)piperazin-1-YL]-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]ethan-1-one
CID 20949520
N-(4-acetylphenyl)-2-{4-[(4-methylpiperidin-1-yl)sulfonyl]-1H-imidazol-1-yl}acetamide
CID 20949602
N-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 76287659
N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 122674583
N-(4-acetylphenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-piperidinecarboxamide
CID 16027867
1-[4-(4-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-3-yl]carbonyl}piperazin-1-yl)phenyl]ethanone
CID 3241585
N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
CID 16188111
3-[[2-(tert-butylamino)-2-oxoethyl]-(1-methylimidazol-4-yl)sulfonylamino]-1-[(3-methylimidazol-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 17758434
3-[[2-(tert-butylamino)-2-oxoethyl]-(1-methylimidazol-4-yl)sulfonylamino]-N-methyl-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 17758436
3-[[2-(tert-butylamino)-2-oxoethyl]-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclohexyl-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 17759655
6-(3-fluorophenyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide
CID 56745490
6-[2,6-difluoro-3-(5-fluoro-2-methylpyridine-3-sulfonamido)phenyl]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594179

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 53303057) is 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is CCn1c(N)c(C(=O)NC)c(=O)c2ccc(-c3ccc(NS(=O)(=O)c4cn(C)cn4)c(F)c3)nc21.
What is the InChIKey of 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is SJWAQMHYFPRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O4S/c1-4-30-20(24)18(22(32)25-2)19(31)13-6-8-15(27-21(13)30)12-5-7-16(14(23)9-12)28-35(33,34)17-10-29(3)11-26-17/h5-11,28H,4,24H2,1-3H3,(H,25,32).
What are the key properties of 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-7-[3-fluoro-4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 53303057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).