6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H28F3N7O3 — CID 154825752

IUPAC6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C22H28F3N7O3/c23-22(24,25)20-17(12-28-29-21(20)34)32-5-1-2-16(32)13-35-14-19(33)31-8-6-30(7-9-31)18-4-3-15(10-26)11-27-18/h3-4,11,16-17,20,28H,1-2,5-9,12-14H2,(H,29,34)/t16-,17?,20?/m0/s1
InChIKeyCYOJODINKYUSCM-VXESANQCSA-N
MW495.51 g/mol
LogP0.26
Rot. Bonds6

About 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825752) has the molecular formula C22H28F3N7O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825752
Molecular FormulaC22H28F3N7O3
Molecular Weight495.51 g/mol
Exact Mass495.22
IUPAC Name6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C22H28F3N7O3/c23-22(24,25)20-17(12-28-29-21(20)34)32-5-1-2-16(32)13-35-14-19(33)31-8-6-30(7-9-31)18-4-3-15(10-26)11-27-18/h3-4,11,16-17,20,28H,1-2,5-9,12-14H2,(H,29,34)/t16-,17?,20?/m0/s1
InChIKeyCYOJODINKYUSCM-VXESANQCSA-N
XLogP0.26
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US11370784, Example 66
CID 134418925
US10550105, Example 56A
CID 154825726
US10550105, Example 56B
CID 154825727
US10550105, Example 57A
CID 154825728
US10550105, Example 57B
CID 154825729
US10550105, Example 57C
CID 154825730
US10550105, Example 57D
CID 154825731
US10550105, Example 68
CID 154825743
US10550105, Example 77
CID 154825753
US10550105, Example 78
CID 154825754
US10550105, Example 79A
CID 154825755
US10550105, Example 79B
CID 154825756

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825752) is 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)COC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CYOJODINKYUSCM-VXESANQCSA-N. The full InChI is InChI=1S/C22H28F3N7O3/c23-22(24,25)20-17(12-28-29-21(20)34)32-5-1-2-16(32)13-35-14-19(33)31-8-6-30(7-9-31)18-4-3-15(10-26)11-27-18/h3-4,11,16-17,20,28H,1-2,5-9,12-14H2,(H,29,34)/t16-,17?,20?/m0/s1.
What are the key properties of 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 495.51 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).