N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

C21H21FN4O3S — CID 167760284

IUPACN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCc1ccc(F)c(-c2cc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)n[nH]2)c1
InChIInChI=1S/C21H21FN4O3S/c1-13-5-7-17(22)16(10-13)18-12-20(25-24-18)23-21(27)15-6-8-19-14(11-15)4-3-9-26(19)30(2,28)29/h5-8,10-12H,3-4,9H2,1-2H3,(H2,23,24,25,27)
InChIKeyPHLVEOSSSXOWNL-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.49
Rot. Bonds4

About N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 167760284) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID167760284
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCc1ccc(F)c(-c2cc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)n[nH]2)c1
InChIInChI=1S/C21H21FN4O3S/c1-13-5-7-17(22)16(10-13)18-12-20(25-24-18)23-21(27)15-6-8-19-14(11-15)4-3-9-26(19)30(2,28)29/h5-8,10-12H,3-4,9H2,1-2H3,(H2,23,24,25,27)
InChIKeyPHLVEOSSSXOWNL-UHFFFAOYSA-N
XLogP3.49
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-2-methylphenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 7602964
N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86843305
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061466
N-(6-amino-3-pyridinyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119515394
1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide
CID 36580021
N-(4-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085722
2-methyl-5-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]benzoic acid
CID 119255068
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
N-(2-fluoro-4-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160429
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
3,4-difluoro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506190
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86980901

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 167760284) is N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is Cc1ccc(F)c(-c2cc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)n[nH]2)c1.
What is the InChIKey of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is PHLVEOSSSXOWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-5-7-17(22)16(10-13)18-12-20(25-24-18)23-21(27)15-6-8-19-14(11-15)4-3-9-26(19)30(2,28)29/h5-8,10-12H,3-4,9H2,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 167760284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).