1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile

C24H30F3N7O — CID 158974375

About 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile

1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile (PubChem CID 158974375) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile
• PubChem CID: 158974375
• Molecular Formula: C24H30F3N7O
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.25
• IUPAC Name: 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile
• SMILES: CCN1CCN(c2ccc([C@H](N[C@@H](Cc3ncn[nH]3)C(=O)CC3(C#N)CC3)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C24H30F3N7O/c1-2-33-9-11-34(12-10-33)18-5-3-17(4-6-18)22(24(25,26)27)31-19(13-21-29-16-30-32-21)20(35)14-23(15-28)7-8-23/h3-6,16,19,22,31H,2,7-14H2,1H3,(H,29,30,32)/t19-,22-/m0/s1
• InChIKey: RSFYQFKFXOJSAM-UGKGYDQZSA-N
• XLogP: 3.01
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile (CID 158974375) is 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile is CCN1CCN(c2ccc([C@H](N[C@@H](Cc3ncn[nH]3)C(=O)CC3(C#N)CC3)C(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile?

The InChIKey is RSFYQFKFXOJSAM-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-2-33-9-11-34(12-10-33)18-5-3-17(4-6-18)22(24(25,26)27)31-19(13-21-29-16-30-32-21)20(35)14-23(15-28)7-8-23/h3-6,16,19,22,31H,2,7-14H2,1H3,(H,29,30,32)/t19-,22-/m0/s1.

What are the key properties of 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile?

1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile has a molecular weight of 489.55 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158974375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).