(2S)-2-cycloheptyl-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-oxobutanamide

C34H49FN6O4 — CID 161254586

About (2S)-2-cycloheptyl-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-oxobutanamide

(2S)-2-cycloheptyl-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-oxobutanamide (PubChem CID 161254586) has the molecular formula C34H49FN6O4 and a molecular weight of 624.80 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-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-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-2-cycloheptyl-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-oxobutanamide
• PubChem CID: 161254586
• Molecular Formula: C34H49FN6O4
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.38
• IUPAC Name: (2S)-2-cycloheptyl-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-oxobutanamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C34H49FN6O4/c1-5-31(43)38-32(34(45)40-19-17-39(4)18-20-40)23(3)25-13-14-28(27(35)21-25)37-33(44)26(24-11-9-7-8-10-12-24)22-30(42)29-15-16-36-41(29)6-2/h13-16,21,23-24,26,32H,5-12,17-20,22H2,1-4H3,(H,37,44)(H,38,43)/t23-,26-,32+/m0/s1
• InChIKey: UUXSDNJLUVBVAF-BMHXJBQBSA-N
• XLogP: 4.61
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-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-oxobutanamide?

The IUPAC name of (2S)-2-cycloheptyl-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-oxobutanamide (CID 161254586) is (2S)-2-cycloheptyl-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-oxobutanamide.

What is the SMILES notation for (2S)-2-cycloheptyl-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-oxobutanamide?

The canonical SMILES for (2S)-2-cycloheptyl-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-oxobutanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.

What is the InChIKey of (2S)-2-cycloheptyl-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-oxobutanamide?

The InChIKey is UUXSDNJLUVBVAF-BMHXJBQBSA-N. The full InChI is InChI=1S/C34H49FN6O4/c1-5-31(43)38-32(34(45)40-19-17-39(4)18-20-40)23(3)25-13-14-28(27(35)21-25)37-33(44)26(24-11-9-7-8-10-12-24)22-30(42)29-15-16-36-41(29)6-2/h13-16,21,23-24,26,32H,5-12,17-20,22H2,1-4H3,(H,37,44)(H,38,43)/t23-,26-,32+/m0/s1.

What are the key properties of (2S)-2-cycloheptyl-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-oxobutanamide?

(2S)-2-cycloheptyl-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-oxobutanamide has a molecular weight of 624.80 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cycloheptyl-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-oxobutanamide is sourced from PubChem (CID 161254586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).