6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H31F3N8O3 — CID 154826160

About 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826160) has the molecular formula C23H31F3N8O3 and a molecular weight of 524.55 g/mol. Its IUPAC name is 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826160
• Molecular Formula: C23H31F3N8O3
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.25
• IUPAC Name: 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCO[C@H]3C[C@@H](CN)N(C4CNNC(=O)C4C(F)(F)F)C3)CC2)nc1
• InChI: InChI=1S/C23H31F3N8O3/c24-23(25,26)21-18(13-30-31-22(21)36)34-14-17(9-16(34)11-28)37-8-3-20(35)33-6-4-32(5-7-33)19-2-1-15(10-27)12-29-19/h1-2,12,16-18,21,30H,3-9,11,13-14,28H2,(H,31,36)/t16-,17-,18?,21?/m0/s1
• InChIKey: FVDDUNSQVORFRC-IRDVNMAFSA-N
• XLogP: -0.41
• TPSA: 139.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826160) is 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCO[C@H]3C[C@@H](CN)N(C4CNNC(=O)C4C(F)(F)F)C3)CC2)nc1.

What is the InChIKey of 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is FVDDUNSQVORFRC-IRDVNMAFSA-N. The full InChI is InChI=1S/C23H31F3N8O3/c24-23(25,26)21-18(13-30-31-22(21)36)34-14-17(9-16(34)11-28)37-8-3-20(35)33-6-4-32(5-7-33)19-2-1-15(10-27)12-29-19/h1-2,12,16-18,21,30H,3-9,11,13-14,28H2,(H,31,36)/t16-,17-,18?,21?/m0/s1.

What are the key properties of 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 524.55 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(3S,5S)-5-(aminomethyl)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).