N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide

C32H44F3N5O4 — CID 155024898

About N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide

N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide (PubChem CID 155024898) has the molecular formula C32H44F3N5O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide
• PubChem CID: 155024898
• Molecular Formula: C32H44F3N5O4
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.33
• IUPAC Name: N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide
• SMILES: C=CC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C32H44F3N5O4/c1-4-26(41)37-27(30(43)40-17-15-39(3)16-18-40)20(2)22-11-14-25(24(33)19-22)36-29(42)28(21-9-7-5-6-8-10-21)38-31(44)32(34,35)23-12-13-23/h4,11,14,19-21,23,27-28H,1,5-10,12-13,15-18H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)
• InChIKey: LRHSMCDSYNKAJH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide?

The IUPAC name of N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide (CID 155024898) is N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide?

The canonical SMILES for N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide is C=CC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1.

What is the InChIKey of N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide?

The InChIKey is LRHSMCDSYNKAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N5O4/c1-4-26(41)37-27(30(43)40-17-15-39(3)16-18-40)20(2)22-11-14-25(24(33)19-22)36-29(42)28(21-9-7-5-6-8-10-21)38-31(44)32(34,35)23-12-13-23/h4,11,14,19-21,23,27-28H,1,5-10,12-13,15-18H2,2-3H3,(H,36,42)(H,37,41)(H,38,44).

What are the key properties of N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide?

N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide has a molecular weight of 619.73 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide is sourced from PubChem (CID 155024898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).