2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

C18H16F3N7O2 — CID 162376267

About 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 162376267) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
• PubChem CID: 162376267
• Molecular Formula: C18H16F3N7O2
• Molecular Weight: 419.37 g/mol
• Exact Mass: 419.13
• IUPAC Name: 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
• SMILES: N#Cc1ccnc(N2CCC(F)(C(=O)N3OCC[C@H]3c3cnccn3)C(F)(F)C2)n1
• InChI: InChI=1S/C18H16F3N7O2/c19-17(15(29)28-14(2-8-30-28)13-10-23-5-6-24-13)3-7-27(11-18(17,20)21)16-25-4-1-12(9-22)26-16/h1,4-6,10,14H,2-3,7-8,11H2/t14-,17?/m0/s1
• InChIKey: AJGWZPDNYWZKRR-MBIQTGHCSA-N
• XLogP: 1.60
• TPSA: 108.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.37
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (CID 162376267) is 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCC(F)(C(=O)N3OCC[C@H]3c3cnccn3)C(F)(F)C2)n1.

What is the InChIKey of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?

The InChIKey is AJGWZPDNYWZKRR-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c19-17(15(29)28-14(2-8-30-28)13-10-23-5-6-24-13)3-7-27(11-18(17,20)21)16-25-4-1-12(9-22)26-16/h1,4-6,10,14H,2-3,7-8,11H2/t14-,17?/m0/s1.

What are the key properties of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?

2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 419.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 162376267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).