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

C30H34FN9O — CID 137255145

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

cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137255145) has the molecular formula C30H34FN9O and a molecular weight of 555.66 g/mol. Its IUPAC name is cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137255145
• Molecular Formula: C30H34FN9O
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.29
• IUPAC Name: cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
• SMILES: CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)nc23)CC1
• InChI: InChI=1S/C30H34FN9O/c1-39-11-13-40(14-12-39)29-26-23(9-10-33-29)35-28(36-26)27-24-22(37-38-27)8-7-21(25(24)31)19-15-20(17-32-16-19)34-30(41)18-5-3-2-4-6-18/h7-10,15-18,30,34,41H,2-6,11-14H2,1H3,(H,35,36)(H,37,38)
• InChIKey: JNPDYJYQCQKOSZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.76
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 cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137255145) is cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)nc23)CC1.

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

The InChIKey is JNPDYJYQCQKOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O/c1-39-11-13-40(14-12-39)29-26-23(9-10-33-29)35-28(36-26)27-24-22(37-38-27)8-7-21(25(24)31)19-15-20(17-32-16-19)34-30(41)18-5-3-2-4-6-18/h7-10,15-18,30,34,41H,2-6,11-14H2,1H3,(H,35,36)(H,37,38).

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

cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 555.66 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137255145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).