2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

C32H31FN4O4S — CID 178032101

IUPAC2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)Cc3ccccc3)cc12
InChIInChI=1S/C32H31FN4O4S/c1-21-14-23(16-30(38)36-24-18-35-37(19-24)32(2,3)4)15-27(33)31(21)41-29-12-13-34-28-11-10-25(17-26(28)29)42(39,40)20-22-8-6-5-7-9-22/h5-15,17-19H,16,20H2,1-4H3,(H,36,38)
InChIKeyMYZAUXGUZPXDHY-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.58
Rot. Bonds8

About 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (PubChem CID 178032101) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
PubChem CID178032101
Molecular FormulaC32H31FN4O4S
Molecular Weight586.69 g/mol
Exact Mass586.21
IUPAC Name2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)Cc3ccccc3)cc12
InChIInChI=1S/C32H31FN4O4S/c1-21-14-23(16-30(38)36-24-18-35-37(19-24)32(2,3)4)15-27(33)31(21)41-29-12-13-34-28-11-10-25(17-26(28)29)42(39,40)20-22-8-6-5-7-9-22/h5-15,17-19H,16,20H2,1-4H3,(H,36,38)
InChIKeyMYZAUXGUZPXDHY-UHFFFAOYSA-N
XLogP6.58
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032309
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032070
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032268
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032343
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032350
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
CID 174367350
CID 178032052
CID 178032052
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide
CID 178032164
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032284

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (CID 178032101) is 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc(S(=O)(=O)Cc3ccccc3)cc12.
What is the InChIKey of 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The InChIKey is MYZAUXGUZPXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c1-21-14-23(16-30(38)36-24-18-35-37(19-24)32(2,3)4)15-27(33)31(21)41-29-12-13-34-28-11-10-25(17-26(28)29)42(39,40)20-22-8-6-5-7-9-22/h5-15,17-19H,16,20H2,1-4H3,(H,36,38).
What are the key properties of 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide has a molecular weight of 586.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is sourced from PubChem (CID 178032101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).