1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C31H35FN6O4 — CID 68687531

About 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 68687531) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 68687531
• Molecular Formula: C31H35FN6O4
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.27
• IUPAC Name: 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N(Cc4ccccc4)C(=O)C4(C(N)=O)CC4)c(F)c3)ccn2)CC1
• InChI: InChI=1S/C31H35FN6O4/c1-36-16-11-22(12-17-36)37(2)30(41)35-27-19-24(10-15-34-27)42-23-8-9-26(25(32)18-23)38(20-21-6-4-3-5-7-21)29(40)31(13-14-31)28(33)39/h3-10,15,18-19,22H,11-14,16-17,20H2,1-2H3,(H2,33,39)(H,34,35,41)
• InChIKey: PZZFHDZSOSQYTM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 68687531) is 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N(Cc4ccccc4)C(=O)C4(C(N)=O)CC4)c(F)c3)ccn2)CC1.

What is the InChIKey of 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is PZZFHDZSOSQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4/c1-36-16-11-22(12-17-36)37(2)30(41)35-27-19-24(10-15-34-27)42-23-8-9-26(25(32)18-23)38(20-21-6-4-3-5-7-21)29(40)31(13-14-31)28(33)39/h3-10,15,18-19,22H,11-14,16-17,20H2,1-2H3,(H2,33,39)(H,34,35,41).

What are the key properties of 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 574.66 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68687531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).