N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H34FN7O2 — CID 58902353

About N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 58902353) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 58902353
• Molecular Formula: C31H34FN7O2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.28
• IUPAC Name: N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1ccc(F)c(NC(=O)N2CCc3ccc(Oc4ccnc(-c5ncc(CN6CCN(C)CC6)[nH]5)c4)cc3C2)c1
• InChI: InChI=1S/C31H34FN7O2/c1-21-3-6-27(32)28(15-21)36-31(40)39-10-8-22-4-5-25(16-23(22)19-39)41-26-7-9-33-29(17-26)30-34-18-24(35-30)20-38-13-11-37(2)12-14-38/h3-7,9,15-18H,8,10-14,19-20H2,1-2H3,(H,34,35)(H,36,40)
• InChIKey: NUULXONJGUUGSY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 58902353) is N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(F)c(NC(=O)N2CCc3ccc(Oc4ccnc(-c5ncc(CN6CCN(C)CC6)[nH]5)c4)cc3C2)c1.

What is the InChIKey of N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is NUULXONJGUUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-21-3-6-27(32)28(15-21)36-31(40)39-10-8-22-4-5-25(16-23(22)19-39)41-26-7-9-33-29(17-26)30-34-18-24(35-30)20-38-13-11-37(2)12-14-38/h3-7,9,15-18H,8,10-14,19-20H2,1-2H3,(H,34,35)(H,36,40).

What are the key properties of N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-5-methylphenyl)-7-[[2-[5-[(4-methylpiperazin-1-yl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 58902353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).