Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol

C₂₈H₂₆FN₉O — CID 137177821

About Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol

Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137177821) has the molecular formula C₂₈H₂₆FN₉O and a molecular weight of 523.58 g/mol. Its IUPAC name is cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137177821
• Molecular Formula: C₂₈H₂₆FN₉O
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
• SMILES: Cc1cn(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)C7CCCC7)c6)cc45)nc23)cn1
• InChI: InChI=1S/C28H26FN9O/c1-15-13-38(14-32-15)27-25-22(6-7-31-27)34-26(35-25)24-20-9-17(10-21(29)23(20)36-37-24)18-8-19(12-30-11-18)33-28(39)16-4-2-3-5-16/h6-14,16,28,33,39H,2-5H2,1H3,(H,34,35)(H,36,37)
• InChIKey: XULZKMAEJSVASP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 133.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137177821) is cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol is Cc1cn(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)C7CCCC7)c6)cc45)nc23)cn1.

What is the InChIKey of Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is XULZKMAEJSVASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-15-13-38(14-32-15)27-25-22(6-7-31-27)34-26(35-25)24-20-9-17(10-21(29)23(20)36-37-24)18-8-19(12-30-11-18)33-28(39)16-4-2-3-5-16/h6-14,16,28,33,39H,2-5H2,1H3,(H,34,35)(H,36,37).

What are the key properties of Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?

Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 523.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopentyl-[[5-[7-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137177821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137177821 — identifiers, structure, computed properties (public domain)

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