6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile

C26H30F3N7O3 — CID 154825784

IUPAC6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC3(CC2)CN(C(=O)CCOC[C@@H]2CCCN2C2=NC=NC(=O)C2C(F)(F)F)C3)nc1
InChIInChI=1S/C26H30F3N7O3/c27-26(28,29)22-23(32-17-33-24(22)38)36-8-1-2-19(36)14-39-11-5-21(37)35-15-25(16-35)6-9-34(10-7-25)20-4-3-18(12-30)13-31-20/h3-4,13,17,19,22H,1-2,5-11,14-16H2/t19-,22?/m0/s1
InChIKeyNCEKMUWIGUXEQE-YDNXMHBPSA-N
MW545.57 g/mol
LogP2.40
Rot. Bonds6

About 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile

6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile (PubChem CID 154825784) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile
PubChem CID154825784
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC Name6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC3(CC2)CN(C(=O)CCOC[C@@H]2CCCN2C2=NC=NC(=O)C2C(F)(F)F)C3)nc1
InChIInChI=1S/C26H30F3N7O3/c27-26(28,29)22-23(32-17-33-24(22)38)36-8-1-2-19(36)14-39-11-5-21(37)35-15-25(16-35)6-9-34(10-7-25)20-4-3-18(12-30)13-31-20/h3-4,13,17,19,22H,1-2,5-11,14-16H2/t19-,22?/m0/s1
InChIKeyNCEKMUWIGUXEQE-YDNXMHBPSA-N
XLogP2.40
TPSA114.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10550105, Example 78
CID 154825754
US10550105, Example 90
CID 154825767
US10550105, Example 92
CID 154825769
US10550105, Example 94A
CID 154825772
US10550105, Example 94B
CID 154825773
US10550105, Example 98
CID 154825777
US10550105, Example 100A
CID 154825779
US10550105, Example 103
CID 154825782
US10550105, Example 106
CID 154825785
US10550105, Example 107
CID 154825786
US10550105, Example 108
CID 154825787
US10550105, Example 109
CID 154825788

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile (CID 154825784) is 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCC3(CC2)CN(C(=O)CCOC[C@@H]2CCCN2C2=NC=NC(=O)C2C(F)(F)F)C3)nc1.
What is the InChIKey of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile?
The InChIKey is NCEKMUWIGUXEQE-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c27-26(28,29)22-23(32-17-33-24(22)38)36-8-1-2-19(36)14-39-11-5-21(37)35-15-25(16-35)6-9-34(10-7-25)20-4-3-18(12-30)13-31-20/h3-4,13,17,19,22H,1-2,5-11,14-16H2/t19-,22?/m0/s1.
What are the key properties of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile?
6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile has a molecular weight of 545.57 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-5H-pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).