2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride

C24H26ClF3N4O3S — CID 168967865

IUPAC2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc2c(C)cc(-c3c(F)cc(S(=O)(=O)N4CC[C@H](F)C4)cc3F)nc2c1.Cl
InChIInChI=1S/C24H25F3N4O3S.ClH/c1-14-9-22(30-21-10-15(3-4-18(14)21)24(32)29-7-6-28-2)23-19(26)11-17(12-20(23)27)35(33,34)31-8-5-16(25)13-31;/h3-4,9-12,16,28H,5-8,13H2,1-2H3,(H,29,32);1H/t16-;/m0./s1
InChIKeyGCTBXIOHEJVJJZ-NTISSMGPSA-N
MW543.01 g/mol
LogP3.59
Rot. Bonds7

About 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride

2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride (PubChem CID 168967865) has the molecular formula C24H26ClF3N4O3S and a molecular weight of 543.01 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride
PubChem CID168967865
Molecular FormulaC24H26ClF3N4O3S
Molecular Weight543.01 g/mol
Exact Mass542.14
IUPAC Name2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc2c(C)cc(-c3c(F)cc(S(=O)(=O)N4CC[C@H](F)C4)cc3F)nc2c1.Cl
InChIInChI=1S/C24H25F3N4O3S.ClH/c1-14-9-22(30-21-10-15(3-4-18(14)21)24(32)29-7-6-28-2)23-19(26)11-17(12-20(23)27)35(33,34)31-8-5-16(25)13-31;/h3-4,9-12,16,28H,5-8,13H2,1-2H3,(H,29,32);1H/t16-;/m0./s1
InChIKeyGCTBXIOHEJVJJZ-NTISSMGPSA-N
XLogP3.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048024
methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 170047041
methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
CID 170046934
2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048283
methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 177071461
4-methyl-N-[2-(methylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119503940
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
N-[2-(ethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119504648
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
4-methyl-N-[2-(methylamino)ethyl]-3-methylsulfonylbenzamide
CID 119501364
1-(2-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119501151
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride?
The IUPAC name of 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride (CID 168967865) is 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride.
What is the SMILES notation for 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride?
The canonical SMILES for 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride is CNCCNC(=O)c1ccc2c(C)cc(-c3c(F)cc(S(=O)(=O)N4CC[C@H](F)C4)cc3F)nc2c1.Cl.
What is the InChIKey of 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride?
The InChIKey is GCTBXIOHEJVJJZ-NTISSMGPSA-N. The full InChI is InChI=1S/C24H25F3N4O3S.ClH/c1-14-9-22(30-21-10-15(3-4-18(14)21)24(32)29-7-6-28-2)23-19(26)11-17(12-20(23)27)35(33,34)31-8-5-16(25)13-31;/h3-4,9-12,16,28H,5-8,13H2,1-2H3,(H,29,32);1H/t16-;/m0./s1.
What are the key properties of 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride?
2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride has a molecular weight of 543.01 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride is sourced from PubChem (CID 168967865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).