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

C21H11ClF5IN6O2 — CID 171816345

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

N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171816345) has the molecular formula C21H11ClF5IN6O2 and a molecular weight of 636.71 g/mol. Its IUPAC name is N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 171816345
• Molecular Formula: C21H11ClF5IN6O2
• Molecular Weight: 636.71 g/mol
• Exact Mass: 635.96
• IUPAC Name: N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Nc1nccc(Oc2c(F)cc(NC(=O)c3cnn(-c4ncccc4Cl)c3C(F)(F)F)cc2F)c1I
• InChI: InChI=1S/C21H11ClF5IN6O2/c22-11-2-1-4-31-19(11)34-17(21(25,26)27)10(8-32-34)20(35)33-9-6-12(23)16(13(24)7-9)36-14-3-5-30-18(29)15(14)28/h1-8H,(H2,29,30)(H,33,35)
• InChIKey: MCMSVRHHCDPBGN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 171816345) is N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc(Oc2c(F)cc(NC(=O)c3cnn(-c4ncccc4Cl)c3C(F)(F)F)cc2F)c1I.

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

The InChIKey is MCMSVRHHCDPBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF5IN6O2/c22-11-2-1-4-31-19(11)34-17(21(25,26)27)10(8-32-34)20(35)33-9-6-12(23)16(13(24)7-9)36-14-3-5-30-18(29)15(14)28/h1-8H,(H2,29,30)(H,33,35).

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

N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 636.71 g/mol, XLogP of 5.84, 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-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171816345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).