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

C36H30F4N6O3S — CID 46888809

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

N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46888809) has the molecular formula C36H30F4N6O3S and a molecular weight of 702.73 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 46888809
• Molecular Formula: C36H30F4N6O3S
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.20
• IUPAC Name: N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CN(C)CCN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
• InChI: InChI=1S/C36H30F4N6O3S/c1-44(2)17-18-45(3)35(48)23-11-9-22(10-12-23)31-20-28-32(50-31)30(15-16-41-28)49-29-14-13-24(19-27(29)37)43-34(47)26-21-42-46(33(26)36(38,39)40)25-7-5-4-6-8-25/h4-16,19-21H,17-18H2,1-3H3,(H,43,47)
• InChIKey: JWQRJKUZDUQDNX-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]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-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46888809) is N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]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-[2-(dimethylamino)ethyl-methylcarbamoyl]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-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)CCN(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-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is JWQRJKUZDUQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4N6O3S/c1-44(2)17-18-45(3)35(48)23-11-9-22(10-12-23)31-20-28-32(50-31)30(15-16-41-28)49-29-14-13-24(19-27(29)37)43-34(47)26-21-42-46(33(26)36(38,39)40)25-7-5-4-6-8-25/h4-16,19-21H,17-18H2,1-3H3,(H,43,47).

What are the key properties of N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 702.73 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46888809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).