1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H23FN4O — CID 157326356

IUPAC1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccc(C)c(F)c2)C[C@@H]1C
InChIInChI=1S/C22H23FN4O/c1-13-4-6-17(12-19(13)23)25-21-10-14(2)27(15(3)28)22-7-5-16(11-18(21)22)20-8-9-24-26-20/h4-9,11-12,14,21,25H,10H2,1-3H3,(H,24,26)/t14-,21+/m0/s1
InChIKeyBKMUMSJAEVXANZ-LHSJRXKWSA-N
MW378.45 g/mol
LogP4.82
Rot. Bonds3

About 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 157326356) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID157326356
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccc(C)c(F)c2)C[C@@H]1C
InChIInChI=1S/C22H23FN4O/c1-13-4-6-17(12-19(13)23)25-21-10-14(2)27(15(3)28)22-7-5-16(11-18(21)22)20-8-9-24-26-20/h4-9,11-12,14,21,25H,10H2,1-3H3,(H,24,26)/t14-,21+/m0/s1
InChIKeyBKMUMSJAEVXANZ-LHSJRXKWSA-N
XLogP4.82
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
CID 135124681
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 9954688
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10526645
1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10573963
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10717534
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trimethyl-phenyl)-urea
CID 10812268
1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10838397
1-(1-benzyl-6-tert-butyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(1H-indazol-4-yl)urea
CID 11568686
N-1H-indazol-4-yl-N'-(1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)urea
CID 11594915
1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(1H-indazol-4-yl)urea
CID 11595264
1-(1-benzyl-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)-3-(1H-indazol-4-yl)urea
CID 11611379

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 157326356) is 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccc(C)c(F)c2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BKMUMSJAEVXANZ-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-13-4-6-17(12-19(13)23)25-21-10-14(2)27(15(3)28)22-7-5-16(11-18(21)22)20-8-9-24-26-20/h4-9,11-12,14,21,25H,10H2,1-3H3,(H,24,26)/t14-,21+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 378.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 157326356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).