N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide

C30H35FN8O3 — CID 129125037

About N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide

N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide (PubChem CID 129125037) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide
• PubChem CID: 129125037
• Molecular Formula: C30H35FN8O3
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.28
• IUPAC Name: N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide
• SMILES: N#CCC(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(N3C=CNN3)cc2)CC1
• InChI: InChI=1S/C30H35FN8O3/c31-23-7-3-21(4-8-23)25-20-27(25)33-13-1-2-26(30(42)38-18-16-37(17-19-38)28(40)11-12-32)35-29(41)22-5-9-24(10-6-22)39-15-14-34-36-39/h3-10,14-15,25-27,33-34,36H,1-2,11,13,16-20H2,(H,35,41)/t25-,26-,27+/m0/s1
• InChIKey: UMGWELGPYGPUNT-GMQQYTKMSA-N
• XLogP: 1.73
• TPSA: 132.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide?

The IUPAC name of N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide (CID 129125037) is N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide is N#CCC(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(N3C=CNN3)cc2)CC1.

What is the InChIKey of N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide?

The InChIKey is UMGWELGPYGPUNT-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H35FN8O3/c31-23-7-3-21(4-8-23)25-20-27(25)33-13-1-2-26(30(42)38-18-16-37(17-19-38)28(40)11-12-32)35-29(41)22-5-9-24(10-6-22)39-15-14-34-36-39/h3-10,14-15,25-27,33-34,36H,1-2,11,13,16-20H2,(H,35,41)/t25-,26-,27+/m0/s1.

What are the key properties of N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide?

N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide has a molecular weight of 574.66 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(2-cyanoacetyl)piperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide is sourced from PubChem (CID 129125037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).