N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide

C26H26F2N4O4S — CID 178032102

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C(F)F)cc12
InChIInChI=1S/C26H26F2N4O4S/c1-16-11-17(12-24(33)31-18-14-30-32(15-18)26(2,3)4)5-8-22(16)36-23-9-10-29-21-7-6-19(13-20(21)23)37(34,35)25(27)28/h5-11,13-15,25H,12H2,1-4H3,(H,31,33)
InChIKeyBQSKJJIJTLHJQK-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.46
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide (PubChem CID 178032102) has the molecular formula C26H26F2N4O4S and a molecular weight of 528.58 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
PubChem CID178032102
Molecular FormulaC26H26F2N4O4S
Molecular Weight528.58 g/mol
Exact Mass528.16
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C(F)F)cc12
InChIInChI=1S/C26H26F2N4O4S/c1-16-11-17(12-24(33)31-18-14-30-32(15-18)26(2,3)4)5-8-22(16)36-23-9-10-29-21-7-6-19(13-20(21)23)37(34,35)25(27)28/h5-11,13-15,25H,12H2,1-4H3,(H,31,33)
InChIKeyBQSKJJIJTLHJQK-UHFFFAOYSA-N
XLogP5.46
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide (CID 178032102) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C(F)F)cc12.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
The InChIKey is BQSKJJIJTLHJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4S/c1-16-11-17(12-24(33)31-18-14-30-32(15-18)26(2,3)4)5-8-22(16)36-23-9-10-29-21-7-6-19(13-20(21)23)37(34,35)25(27)28/h5-11,13-15,25H,12H2,1-4H3,(H,31,33).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide has a molecular weight of 528.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide is sourced from PubChem (CID 178032102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).