[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate

C30H28F3N5O4S — CID 89288424

About [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate

[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 89288424) has the molecular formula C30H28F3N5O4S and a molecular weight of 611.65 g/mol. Its IUPAC name is [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
• PubChem CID: 89288424
• Molecular Formula: C30H28F3N5O4S
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.18
• IUPAC Name: [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
• SMILES: N#Cc1cc(-c2cccc3nc(OS(=O)(=O)C(F)(F)F)ccc23)c(C2CC2)nc1N1CCN(C(=O)C2CC2)C(C2CC2)C1
• InChI: InChI=1S/C30H28F3N5O4S/c31-30(32,33)43(40,41)42-26-11-10-22-21(2-1-3-24(22)35-26)23-14-20(15-34)28(36-27(23)18-6-7-18)37-12-13-38(29(39)19-8-9-19)25(16-37)17-4-5-17/h1-3,10-11,14,17-19,25H,4-9,12-13,16H2
• InChIKey: PJEAVCUVMSIUDP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate?

The IUPAC name of [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate (CID 89288424) is [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate is N#Cc1cc(-c2cccc3nc(OS(=O)(=O)C(F)(F)F)ccc23)c(C2CC2)nc1N1CCN(C(=O)C2CC2)C(C2CC2)C1.

What is the InChIKey of [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate?

The InChIKey is PJEAVCUVMSIUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4S/c31-30(32,33)43(40,41)42-26-11-10-22-21(2-1-3-24(22)35-26)23-14-20(15-34)28(36-27(23)18-6-7-18)37-12-13-38(29(39)19-8-9-19)25(16-37)17-4-5-17/h1-3,10-11,14,17-19,25H,4-9,12-13,16H2.

What are the key properties of [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate?

[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 611.65 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89288424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).