N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C34H44FN7O4S — CID 155036062

About N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155036062) has the molecular formula C34H44FN7O4S and a molecular weight of 665.84 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 155036062
• Molecular Formula: C34H44FN7O4S
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.32
• IUPAC Name: N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cccs2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
• InChI: InChI=1S/C34H44FN7O4S/c1-4-42-27(14-15-36-42)31(43)39-30(23-9-6-5-7-10-23)33(45)37-26-13-12-24(21-25(26)35)22(2)29(38-32(44)28-11-8-20-47-28)34(46)41-18-16-40(3)17-19-41/h8,11-15,20-23,29-30H,4-7,9-10,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,43)/t22-,29+,30?/m0/s1
• InChIKey: RKLNUVBZJHPMMJ-XJACLPGGSA-N
• XLogP: 4.10
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155036062) is N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cccs2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is RKLNUVBZJHPMMJ-XJACLPGGSA-N. The full InChI is InChI=1S/C34H44FN7O4S/c1-4-42-27(14-15-36-42)31(43)39-30(23-9-6-5-7-10-23)33(45)37-26-13-12-24(21-25(26)35)22(2)29(38-32(44)28-11-8-20-47-28)34(46)41-18-16-40(3)17-19-41/h8,11-15,20-23,29-30H,4-7,9-10,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,43)/t22-,29+,30?/m0/s1.

What are the key properties of N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 665.84 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155036062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).