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

C22H30F3N7O4 — CID 154826194

IUPAC6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C22H30F3N7O4/c1-35-13-16(29-17-12-28-30-21(34)20(17)22(23,24)25)14-36-9-4-19(33)32-7-5-31(6-8-32)18-3-2-15(10-26)11-27-18/h2-3,11,16-17,20,28-29H,4-9,12-14H2,1H3,(H,30,34)/t16-,17?,20?/m0/s1
InChIKeyHHHOODVAKPMHNZ-VXESANQCSA-N
MW513.52 g/mol
LogP-0.21
Rot. Bonds10

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

6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826194) has the molecular formula C22H30F3N7O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826194
Molecular FormulaC22H30F3N7O4
Molecular Weight513.52 g/mol
Exact Mass513.23
IUPAC Name6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C22H30F3N7O4/c1-35-13-16(29-17-12-28-30-21(34)20(17)22(23,24)25)14-36-9-4-19(33)32-7-5-31(6-8-32)18-3-2-15(10-26)11-27-18/h2-3,11,16-17,20,28-29H,4-9,12-14H2,1H3,(H,30,34)/t16-,17?,20?/m0/s1
InChIKeyHHHOODVAKPMHNZ-VXESANQCSA-N
XLogP-0.21
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826194) is 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is COC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HHHOODVAKPMHNZ-VXESANQCSA-N. The full InChI is InChI=1S/C22H30F3N7O4/c1-35-13-16(29-17-12-28-30-21(34)20(17)22(23,24)25)14-36-9-4-19(33)32-7-5-31(6-8-32)18-3-2-15(10-26)11-27-18/h2-3,11,16-17,20,28-29H,4-9,12-14H2,1H3,(H,30,34)/t16-,17?,20?/m0/s1.
What are the key properties of 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 513.52 g/mol, XLogP of -0.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).