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

C25H16F6N6O3 — CID 171816387

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

N-[4-[[2-amino-3-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171816387) has the molecular formula C25H16F6N6O3 and a molecular weight of 562.43 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-hydroxybut-1-ynyl)-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-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 171816387
• Molecular Formula: C25H16F6N6O3
• Molecular Weight: 562.43 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[4-[[2-amino-3-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(O)C#Cc1c(Oc2c(F)cc(NC(=O)c3cnn(-c4ncccc4F)c3C(F)(F)F)cc2F)ccnc1N
• InChI: InChI=1S/C25H16F6N6O3/c1-12(38)4-5-14-19(6-8-33-22(14)32)40-20-17(27)9-13(10-18(20)28)36-24(39)15-11-35-37(21(15)25(29,30)31)23-16(26)3-2-7-34-23/h2-3,6-12,38H,1H3,(H2,32,33)(H,36,39)
• InChIKey: MBPUIBABQYQQGC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3-hydroxybut-1-ynyl)-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-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 171816387) is N-[4-[[2-amino-3-(3-hydroxybut-1-ynyl)-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-(3-hydroxybut-1-ynyl)-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-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(O)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-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is MBPUIBABQYQQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N6O3/c1-12(38)4-5-14-19(6-8-33-22(14)32)40-20-17(27)9-13(10-18(20)28)36-24(39)15-11-35-37(21(15)25(29,30)31)23-16(26)3-2-7-34-23/h2-3,6-12,38H,1H3,(H2,32,33)(H,36,39).

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

N-[4-[[2-amino-3-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 562.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-(3-hydroxybut-1-ynyl)-4-pyridinyl]oxy]-3,5-difluorophenyl]-1-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171816387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).