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

C30H24FN9O — CID 137255147

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

1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 137255147) has the molecular formula C30H24FN9O and a molecular weight of 545.58 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 137255147
• Molecular Formula: C30H24FN9O
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.21
• IUPAC Name: 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• SMILES: Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)Cc7ccccc7)c6)c(F)c45)nc23)cn1
• InChI: InChI=1S/C30H24FN9O/c1-17-15-40(16-34-17)30-27-23(9-10-33-30)36-29(37-27)28-25-22(38-39-28)8-7-21(26(25)31)19-12-20(14-32-13-19)35-24(41)11-18-5-3-2-4-6-18/h2-10,12-16,24,35,41H,11H2,1H3,(H,36,37)(H,38,39)
• InChIKey: LLSFKTJTMYCOCR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 133.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	5.17
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 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol (CID 137255147) is 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

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

The canonical SMILES for 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol is Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)Cc7ccccc7)c6)c(F)c45)nc23)cn1.

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

The InChIKey is LLSFKTJTMYCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN9O/c1-17-15-40(16-34-17)30-27-23(9-10-33-30)36-29(37-27)28-25-22(38-39-28)8-7-21(26(25)31)19-12-20(14-32-13-19)35-24(41)11-18-5-3-2-4-6-18/h2-10,12-16,24,35,41H,11H2,1H3,(H,36,37)(H,38,39).

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

1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 545.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 137255147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).