N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C31H23F4N5O3S — CID 46888813

About N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46888813) has the molecular formula C31H23F4N5O3S and a molecular weight of 621.62 g/mol. Its IUPAC name is N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 46888813
• Molecular Formula: C31H23F4N5O3S
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.15
• IUPAC Name: N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)CC1
• InChI: InChI=1S/C31H23F4N5O3S/c1-18(41)39-13-10-19(11-14-39)27-16-24-28(44-27)26(9-12-36-24)43-25-8-7-20(15-23(25)32)38-30(42)22-17-37-40(29(22)31(33,34)35)21-5-3-2-4-6-21/h2-10,12,15-17H,11,13-14H2,1H3,(H,38,42)
• InChIKey: XTBHHEIOMKZKGA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46888813) is N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)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-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)CC1.

What is the InChIKey of N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is XTBHHEIOMKZKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N5O3S/c1-18(41)39-13-10-19(11-14-39)27-16-24-28(44-27)26(9-12-36-24)43-25-8-7-20(15-23(25)32)38-30(42)22-17-37-40(29(22)31(33,34)35)21-5-3-2-4-6-21/h2-10,12,15-17H,11,13-14H2,1H3,(H,38,42).

What are the key properties of N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 621.62 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46888813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).