N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C34H27F4N5O4S2 — CID 46888807

About N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46888807) has the molecular formula C34H27F4N5O4S2 and a molecular weight of 709.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 46888807
• Molecular Formula: C34H27F4N5O4S2
• Molecular Weight: 709.75 g/mol
• Exact Mass: 709.14
• IUPAC Name: N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
• InChI: InChI=1S/C34H27F4N5O4S2/c1-49(45,46)16-15-39-19-21-7-9-22(10-8-21)30-18-27-31(48-30)29(13-14-40-27)47-28-12-11-23(17-26(28)35)42-33(44)25-20-41-43(32(25)34(36,37)38)24-5-3-2-4-6-24/h2-14,17-18,20,39H,15-16,19H2,1H3,(H,42,44)
• InChIKey: CIGNUCKEHATOKY-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46888807) is N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1.

What is the InChIKey of N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is CIGNUCKEHATOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F4N5O4S2/c1-49(45,46)16-15-39-19-21-7-9-22(10-8-21)30-18-27-31(48-30)29(13-14-40-27)47-28-12-11-23(17-26(28)35)42-33(44)25-20-41-43(32(25)34(36,37)38)24-5-3-2-4-6-24/h2-14,17-18,20,39H,15-16,19H2,1H3,(H,42,44).

What are the key properties of N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 709.75 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46888807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).