N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C33H23F4N5O3S — CID 46888808

IUPACN-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIInChI=1S/C33H23F4N5O3S/c1-41(2)32(44)20-10-8-19(9-11-20)28-17-25-29(46-28)27(14-15-38-25)45-26-13-12-21(16-24(26)34)40-31(43)23-18-39-42(30(23)33(35,36)37)22-6-4-3-5-7-22/h3-18H,1-2H3,(H,40,43)
InChIKeyWLWPMTAGPLBRJQ-UHFFFAOYSA-N
MW645.64 g/mol
LogP8.05
Rot. Bonds7

About N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46888808) has the molecular formula C33H23F4N5O3S and a molecular weight of 645.64 g/mol. Its IUPAC name is N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46888808
Molecular FormulaC33H23F4N5O3S
Molecular Weight645.64 g/mol
Exact Mass645.15
IUPAC NameN-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIInChI=1S/C33H23F4N5O3S/c1-41(2)32(44)20-10-8-19(9-11-20)28-17-25-29(46-28)27(14-15-38-25)45-26-13-12-21(16-24(26)34)40-31(43)23-18-39-42(30(23)33(35,36)37)22-6-4-3-5-7-22/h3-18H,1-2H3,(H,40,43)
InChIKeyWLWPMTAGPLBRJQ-UHFFFAOYSA-N
XLogP8.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46888808) is N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1.
What is the InChIKey of N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WLWPMTAGPLBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F4N5O3S/c1-41(2)32(44)20-10-8-19(9-11-20)28-17-25-29(46-28)27(14-15-38-25)45-26-13-12-21(16-24(26)34)40-31(43)23-18-39-42(30(23)33(35,36)37)22-6-4-3-5-7-22/h3-18H,1-2H3,(H,40,43).
What are the key properties of N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 645.64 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46888808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).