N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C32H46FN7O4 — CID 155024949

About N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155024949) has the molecular formula C32H46FN7O4 and a molecular weight of 611.76 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
• PubChem CID: 155024949
• Molecular Formula: C32H46FN7O4
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.36
• IUPAC Name: N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCC2)N(C=O)c2ccnn2CC)c(F)c1
• InChI: InChI=1S/C32H46FN7O4/c1-5-27(42)36-29(32(44)38-18-16-37(4)17-19-38)22(3)24-12-13-26(25(33)20-24)35-31(43)30(23-10-8-7-9-11-23)39(21-41)28-14-15-34-40(28)6-2/h12-15,20-23,29-30H,5-11,16-19H2,1-4H3,(H,35,43)(H,36,42)/t22-,29+,30-/m0/s1
• InChIKey: IFKDHAVNQYOIIO-KBTGMKBMSA-N
• XLogP: 3.36
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?

The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155024949) is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?

The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCC2)N(C=O)c2ccnn2CC)c(F)c1.

What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?

The InChIKey is IFKDHAVNQYOIIO-KBTGMKBMSA-N. The full InChI is InChI=1S/C32H46FN7O4/c1-5-27(42)36-29(32(44)38-18-16-37(4)17-19-38)22(3)24-12-13-26(25(33)20-24)35-31(43)30(23-10-8-7-9-11-23)39(21-41)28-14-15-34-40(28)6-2/h12-15,20-23,29-30H,5-11,16-19H2,1-4H3,(H,35,43)(H,36,42)/t22-,29+,30-/m0/s1.

What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 611.76 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155024949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).