4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide

C35H45FN6O4 — CID 161472167

About 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide

4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide (PubChem CID 161472167) has the molecular formula C35H45FN6O4 and a molecular weight of 632.78 g/mol. Its IUPAC name is 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide
• PubChem CID: 161472167
• Molecular Formula: C35H45FN6O4
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.35
• IUPAC Name: 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1
• InChI: InChI=1S/C35H45FN6O4/c1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t23-,24+,27?,33-/m1/s1
• InChIKey: DEZQOMCZUXLDCG-KSQQOLMXSA-N
• XLogP: 4.45
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide?

The IUPAC name of 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide (CID 161472167) is 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide.

What is the SMILES notation for 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide?

The canonical SMILES for 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1.

What is the InChIKey of 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide?

The InChIKey is DEZQOMCZUXLDCG-KSQQOLMXSA-N. The full InChI is InChI=1S/C35H45FN6O4/c1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t23-,24+,27?,33-/m1/s1.

What are the key properties of 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide?

4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide has a molecular weight of 632.78 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 161472167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).