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

C21H28F3N7O3 — CID 154826185

IUPAC6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C21H28F3N7O3/c1-14(28-16-12-27-29-20(33)19(16)21(22,23)24)13-34-9-4-18(32)31-7-5-30(6-8-31)17-3-2-15(10-25)11-26-17/h2-3,11,14,16,19,27-28H,4-9,12-13H2,1H3,(H,29,33)/t14-,16?,19?/m0/s1
InChIKeyWUCJXTRIJDNPCR-ASFAAARLSA-N
MW483.50 g/mol
LogP0.17
Rot. Bonds8

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

6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826185) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826185
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C21H28F3N7O3/c1-14(28-16-12-27-29-20(33)19(16)21(22,23)24)13-34-9-4-18(32)31-7-5-30(6-8-31)17-3-2-15(10-25)11-26-17/h2-3,11,14,16,19,27-28H,4-9,12-13H2,1H3,(H,29,33)/t14-,16?,19?/m0/s1
InChIKeyWUCJXTRIJDNPCR-ASFAAARLSA-N
XLogP0.17
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2S)-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)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826185) is 6-[4-[3-[(2S)-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)-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)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[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)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WUCJXTRIJDNPCR-ASFAAARLSA-N. The full InChI is InChI=1S/C21H28F3N7O3/c1-14(28-16-12-27-29-20(33)19(16)21(22,23)24)13-34-9-4-18(32)31-7-5-30(6-8-31)17-3-2-15(10-25)11-26-17/h2-3,11,14,16,19,27-28H,4-9,12-13H2,1H3,(H,29,33)/t14-,16?,19?/m0/s1.
What are the key properties of 6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 483.50 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).