3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

C33H42FN9O2 — CID 166927103

About 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide (PubChem CID 166927103) has the molecular formula C33H42FN9O2 and a molecular weight of 615.76 g/mol. Its IUPAC name is 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
• PubChem CID: 166927103
• Molecular Formula: C33H42FN9O2
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.34
• IUPAC Name: 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc4nc(NC(=O)c5ccnc(-c6cnn(C)c6)c5F)n(C5CCC(O)CC5)c4c3)CC2)CC1
• InChI: InChI=1S/C33H42FN9O2/c1-39-15-17-42(18-16-39)23-10-13-41(14-11-23)25-5-8-28-29(19-25)43(24-3-6-26(44)7-4-24)33(37-28)38-32(45)27-9-12-35-31(30(27)34)22-20-36-40(2)21-22/h5,8-9,12,19-21,23-24,26,44H,3-4,6-7,10-11,13-18H2,1-2H3,(H,37,38,45)
• InChIKey: FRNUQHSYYPPDEX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

The IUPAC name of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide (CID 166927103) is 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide.

What is the SMILES notation for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

The canonical SMILES for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide is CN1CCN(C2CCN(c3ccc4nc(NC(=O)c5ccnc(-c6cnn(C)c6)c5F)n(C5CCC(O)CC5)c4c3)CC2)CC1.

What is the InChIKey of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

The InChIKey is FRNUQHSYYPPDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN9O2/c1-39-15-17-42(18-16-39)23-10-13-41(14-11-23)25-5-8-28-29(19-25)43(24-3-6-26(44)7-4-24)33(37-28)38-32(45)27-9-12-35-31(30(27)34)22-20-36-40(2)21-22/h5,8-9,12,19-21,23-24,26,44H,3-4,6-7,10-11,13-18H2,1-2H3,(H,37,38,45).

What are the key properties of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide has a molecular weight of 615.76 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 166927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).