5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C₂₈H₂₁F₅IN₅O₃ — CID 144505816

About 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 144505816) has the molecular formula C₂₈H₂₁F₅IN₅O₃ and a molecular weight of 697.40 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 144505816
• Molecular Formula: C₂₈H₂₁F₅IN₅O₃
• Molecular Weight: 697.40 g/mol
• Exact Mass: 697.06
• IUPAC Name: 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)I)c3c2COC3)ccc1F
• InChI: InChI=1S/C28H21F5IN5O3/c29-16-6-14(7-17(30)10-16)8-22(25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(35)41)37-24(40)11-39-23-13-42-12-20(23)26(38-39)28(32,33)34/h1-7,9-10,22H,8,11-13H2,(H2,35,41)(H,37,40)/t22-/m0/s1
• InChIKey: OZUGZWLJYQGHPS-QFIPXVFZSA-N
• XLogP: 5.08
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.40
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 144505816) is 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)I)c3c2COC3)ccc1F.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is OZUGZWLJYQGHPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21F5IN5O3/c29-16-6-14(7-17(30)10-16)8-22(25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(35)41)37-24(40)11-39-23-13-42-12-20(23)26(38-39)28(32,33)34/h1-7,9-10,22H,8,11-13H2,(H2,35,41)(H,37,40)/t22-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 697.40 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 144505816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144505816 — identifiers, structure, computed properties (public domain)

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