N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H12F6N6O2 — CID 171816388

About N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171816388) has the molecular formula C23H12F6N6O2 and a molecular weight of 518.38 g/mol. Its IUPAC name is N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 171816388
• Molecular Formula: C23H12F6N6O2
• Molecular Weight: 518.38 g/mol
• Exact Mass: 518.09
• IUPAC Name: N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: C#Cc1c(Oc2c(F)cc(NC(=O)c3cnn(-c4ncccc4F)c3C(F)(F)F)cc2F)ccnc1N
• InChI: InChI=1S/C23H12F6N6O2/c1-2-12-17(5-7-31-20(12)30)37-18-15(25)8-11(9-16(18)26)34-22(36)13-10-33-35(19(13)23(27,28)29)21-14(24)4-3-6-32-21/h1,3-10H,(H2,30,31)(H,34,36)
• InChIKey: NFUIFKUALOHQDD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.38
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 171816388) is N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C#Cc1c(Oc2c(F)cc(NC(=O)c3cnn(-c4ncccc4F)c3C(F)(F)F)cc2F)ccnc1N.

What is the InChIKey of N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is NFUIFKUALOHQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N6O2/c1-2-12-17(5-7-31-20(12)30)37-18-15(25)8-11(9-16(18)26)34-22(36)13-10-33-35(19(13)23(27,28)29)21-14(24)4-3-6-32-21/h1,3-10H,(H2,30,31)(H,34,36).

What are the key properties of N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 518.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171816388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).