6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile

C27H31F3N4O3 — CID 90302056

About 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile

6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 90302056) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
• PubChem CID: 90302056
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccccc3OC(F)(F)F)cc2C#N)C[C@H]1C(C)C
• InChI: InChI=1S/C27H31F3N4O3/c1-17(2)22-16-33(11-12-34(22)24(35)10-13-36-3)26-19(15-31)14-21(25(32-26)18-8-9-18)20-6-4-5-7-23(20)37-27(28,29)30/h4-7,14,17-18,22H,8-13,16H2,1-3H3/t22-/m0/s1
• InChIKey: LPYGXXMKAWKFPY-QFIPXVFZSA-N
• XLogP: 5.11
• TPSA: 78.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile (CID 90302056) is 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccccc3OC(F)(F)F)cc2C#N)C[C@H]1C(C)C.

What is the InChIKey of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?

The InChIKey is LPYGXXMKAWKFPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-17(2)22-16-33(11-12-34(22)24(35)10-13-36-3)26-19(15-31)14-21(25(32-26)18-8-9-18)20-6-4-5-7-23(20)37-27(28,29)30/h4-7,14,17-18,22H,8-13,16H2,1-3H3/t22-/m0/s1.

What are the key properties of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?

6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile has a molecular weight of 516.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 90302056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).