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

C28H28F4N6O3 — CID 174773589

IUPAC3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESCN1CCN(C2(C(=O)N(N)c3cc(C(=O)Nc4ccc(-c5ccccc5F)nc4)ccc3OC(F)(F)F)CC2)CC1
InChIInChI=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)
InChIKeyVJICQHHBCOXKJX-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.03
Rot. Bonds7

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 Name3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
PubChem CID174773589
Molecular FormulaC28H28F4N6O3
Molecular Weight572.56 g/mol
Exact Mass572.22
IUPAC Name3-[amino-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESCN1CCN(C2(C(=O)N(N)c3cc(C(=O)Nc4ccc(-c5ccccc5F)nc4)ccc3OC(F)(F)F)CC2)CC1
InChIInChI=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)
InChIKeyVJICQHHBCOXKJX-UHFFFAOYSA-N
XLogP4.03
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).