3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide

C28H28F4N6O3 — CID 174773589

About 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide

3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (PubChem CID 174773589) has the molecular formula C28H28F4N6O3 and a molecular weight of 572.56 g/mol. Its IUPAC name is 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 174773589
• Molecular Formula: C28H28F4N6O3
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.22
• IUPAC Name: 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
• SMILES: CN1CCN(C2(C(=O)N(N)c3cc(C(=O)Nc4ccc(-c5ccccc5F)nc4)ccc3OC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C28H28F4N6O3/c1-36-12-14-37(15-13-36)27(10-11-27)26(40)38(33)23-16-18(6-9-24(23)41-28(30,31)32)25(39)35-19-7-8-22(34-17-19)20-4-2-3-5-21(20)29/h2-9,16-17H,10-15,33H2,1H3,(H,35,39)
• InChIKey: VJICQHHBCOXKJX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (CID 174773589) is 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is CN1CCN(C2(C(=O)N(N)c3cc(C(=O)Nc4ccc(-c5ccccc5F)nc4)ccc3OC(F)(F)F)CC2)CC1.

What is the InChIKey of 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is VJICQHHBCOXKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3/c1-36-12-14-37(15-13-36)27(10-11-27)26(40)38(33)23-16-18(6-9-24(23)41-28(30,31)32)25(39)35-19-7-8-22(34-17-19)20-4-2-3-5-21(20)29/h2-9,16-17H,10-15,33H2,1H3,(H,35,39).

What are the key properties of 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?

3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 572.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 174773589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).