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

C28H27F3N6O — CID 71118589

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

6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile (PubChem CID 71118589) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile
• PubChem CID: 71118589
• Molecular Formula: C28H27F3N6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile
• SMILES: N#Cc1cc(Nc2ccnc3ccccc23)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)C(C2CC2)C1
• InChI: InChI=1S/C28H27F3N6O/c29-28(30,31)14-25(38)37-12-11-36(16-24(37)17-5-6-17)27-19(15-32)13-23(26(35-27)18-7-8-18)34-22-9-10-33-21-4-2-1-3-20(21)22/h1-4,9-10,13,17-18,24H,5-8,11-12,14,16H2,(H,33,34)
• InChIKey: XZHZMVAGOCUQHX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile (CID 71118589) is 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile.

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

The canonical SMILES for 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile is N#Cc1cc(Nc2ccnc3ccccc23)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)C(C2CC2)C1.

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

The InChIKey is XZHZMVAGOCUQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c29-28(30,31)14-25(38)37-12-11-36(16-24(37)17-5-6-17)27-19(15-32)13-23(26(35-27)18-7-8-18)34-22-9-10-33-21-4-2-1-3-20(21)22/h1-4,9-10,13,17-18,24H,5-8,11-12,14,16H2,(H,33,34).

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

6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile has a molecular weight of 520.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 71118589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).