[3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol

C21H17F5IN5O2 — CID 129050423

About [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol

[3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol (PubChem CID 129050423) has the molecular formula C21H17F5IN5O2 and a molecular weight of 593.29 g/mol. Its IUPAC name is [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol.

Molecular Properties

• Compound Name: [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol
• PubChem CID: 129050423
• Molecular Formula: C21H17F5IN5O2
• Molecular Weight: 593.29 g/mol
• Exact Mass: 593.03
• IUPAC Name: [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol
• SMILES: CC1(CO)CC(c2nn(-c3ccc(NCc4c(F)cccc4F)cn3)c(C(F)(F)F)c2I)=NO1
• InChI: InChI=1S/C21H17F5IN5O2/c1-20(10-33)7-15(31-34-20)18-17(27)19(21(24,25)26)32(30-18)16-6-5-11(8-29-16)28-9-12-13(22)3-2-4-14(12)23/h2-6,8,28,33H,7,9-10H2,1H3
• InChIKey: WEYNZBUXPNFZHA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.29
LogP ≤ 5	4.66
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 [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol?

The IUPAC name of [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol (CID 129050423) is [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol.

What is the SMILES notation for [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol?

The canonical SMILES for [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol is CC1(CO)CC(c2nn(-c3ccc(NCc4c(F)cccc4F)cn3)c(C(F)(F)F)c2I)=NO1.

What is the InChIKey of [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol?

The InChIKey is WEYNZBUXPNFZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5IN5O2/c1-20(10-33)7-15(31-34-20)18-17(27)19(21(24,25)26)32(30-18)16-6-5-11(8-29-16)28-9-12-13(22)3-2-4-14(12)23/h2-6,8,28,33H,7,9-10H2,1H3.

What are the key properties of [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol?

[3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol has a molecular weight of 593.29 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 129050423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).