N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide

C30H32F4N6O2 — CID 73438493

About N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide

N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 73438493) has the molecular formula C30H32F4N6O2 and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 73438493
• Molecular Formula: C30H32F4N6O2
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.25
• IUPAC Name: N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
• InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide (CID 73438493) is N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide is CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is CGMQSJXTBXHOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42).

What are the key properties of N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide?

N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 584.62 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 73438493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).