N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide

C27H26ClFN4O4S — CID 171646247

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
SMILESCC(C)(C)n1cc(NC(=O)Cc2cc(Cl)c(Oc3ccnc4ccc(S(=O)(=O)C5CC5)cc34)cc2F)cn1
InChIInChI=1S/C27H26ClFN4O4S/c1-27(2,3)33-15-17(14-31-33)32-26(34)11-16-10-21(28)25(13-22(16)29)37-24-8-9-30-23-7-6-19(12-20(23)24)38(35,36)18-4-5-18/h6-10,12-15,18H,4-5,11H2,1-3H3,(H,32,34)
InChIKeyYYFDRMQPOQXXEZ-UHFFFAOYSA-N
MW557.05 g/mol
LogP5.89
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide (PubChem CID 171646247) has the molecular formula C27H26ClFN4O4S and a molecular weight of 557.05 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
PubChem CID171646247
Molecular FormulaC27H26ClFN4O4S
Molecular Weight557.05 g/mol
Exact Mass556.13
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
SMILESCC(C)(C)n1cc(NC(=O)Cc2cc(Cl)c(Oc3ccnc4ccc(S(=O)(=O)C5CC5)cc34)cc2F)cn1
InChIInChI=1S/C27H26ClFN4O4S/c1-27(2,3)33-15-17(14-31-33)32-26(34)11-16-10-21(28)25(13-22(16)29)37-24-8-9-30-23-7-6-19(12-20(23)24)38(35,36)18-4-5-18/h6-10,12-15,18H,4-5,11H2,1-3H3,(H,32,34)
InChIKeyYYFDRMQPOQXXEZ-UHFFFAOYSA-N
XLogP5.89
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.89
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-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide (CID 171646247) is N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide is CC(C)(C)n1cc(NC(=O)Cc2cc(Cl)c(Oc3ccnc4ccc(S(=O)(=O)C5CC5)cc34)cc2F)cn1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide?
The InChIKey is YYFDRMQPOQXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4S/c1-27(2,3)33-15-17(14-31-33)32-26(34)11-16-10-21(28)25(13-22(16)29)37-24-8-9-30-23-7-6-19(12-20(23)24)38(35,36)18-4-5-18/h6-10,12-15,18H,4-5,11H2,1-3H3,(H,32,34).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide has a molecular weight of 557.05 g/mol, XLogP of 5.89, 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-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide is sourced from PubChem (CID 171646247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).