N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C31H46FN7O5S — CID 155024878

About N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155024878) has the molecular formula C31H46FN7O5S and a molecular weight of 647.82 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 155024878
• Molecular Formula: C31H46FN7O5S
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.33
• IUPAC Name: N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NC(C(=O)Nc1ccc(C(C)C(NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
• InChI: InChI=1S/C31H46FN7O5S/c1-5-39-26(14-15-33-39)29(40)35-28(22-10-8-7-9-11-22)30(41)34-25-13-12-23(20-24(25)32)21(3)27(36-45(43,44)6-2)31(42)38-18-16-37(4)17-19-38/h12-15,20-22,27-28,36H,5-11,16-19H2,1-4H3,(H,34,41)(H,35,40)
• InChIKey: GSZHHNSMWWAANV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 145.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155024878) is N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(C(=O)Nc1ccc(C(C)C(NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is GSZHHNSMWWAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN7O5S/c1-5-39-26(14-15-33-39)29(40)35-28(22-10-8-7-9-11-22)30(41)34-25-13-12-23(20-24(25)32)21(3)27(36-45(43,44)6-2)31(42)38-18-16-37(4)17-19-38/h12-15,20-22,27-28,36H,5-11,16-19H2,1-4H3,(H,34,41)(H,35,40).

What are the key properties of N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 647.82 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155024878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).