5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile

C26H24F3N5OS — CID 71118937

About 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile

5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71118937) has the molecular formula C26H24F3N5OS and a molecular weight of 511.57 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 71118937
• Molecular Formula: C26H24F3N5OS
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.17
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1cc(-c2ccc3ncsc3c2)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)[C@H](C2CC2)C1
• InChI: InChI=1S/C26H24F3N5OS/c27-26(28,29)11-23(35)34-8-7-33(13-21(34)15-1-2-15)25-18(12-30)9-19(24(32-25)16-3-4-16)17-5-6-20-22(10-17)36-14-31-20/h5-6,9-10,14-16,21H,1-4,7-8,11,13H2/t21-/m0/s1
• InChIKey: CQUGHACPRZOSOH-NRFANRHFSA-N
• XLogP: 5.49
• TPSA: 73.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 71118937) is 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccc3ncsc3c2)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)[C@H](C2CC2)C1.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is CQUGHACPRZOSOH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F3N5OS/c27-26(28,29)11-23(35)34-8-7-33(13-21(34)15-1-2-15)25-18(12-30)9-19(24(32-25)16-3-4-16)17-5-6-20-22(10-17)36-14-31-20/h5-6,9-10,14-16,21H,1-4,7-8,11,13H2/t21-/m0/s1.

What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?

5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 511.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71118937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).